Mrv1718012101721052D          

 19 20  0  0  0  0            999 V2000
    0.6213   -2.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06083

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(O)C=C(\C=C\C2=CC=CC=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+

> <INCHI_KEY>
ZISJNXNHJRQYJO-CMDGGOBGSA-N

> <FORMULA>
C17H18O2

> <MOLECULAR_WEIGHT>
254.329

> <EXACT_MASS>
254.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.576016293093023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-phenylethenyl]-2-(propan-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.950965358666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.533510950408104

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.192183033272112

> <JCHEM_PKA_STRONGEST_BASIC>
-5.925898041637638

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.66540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-5-[(E)-2-phenylethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06083

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tapinarof

> <SYNONYMS>
3,5-Dihydroxy-4-isopropyl-trans-stilbene; Benvitimod; Tapinarof

> <PRODUCTS>
Vtama

$$$$