Canonical Smiles : CC1(CC(CC2(C1CCC(=C)C2CCC3=CCOC3=O)C)O)CO
Inchi Key : KYVZZZCAIHBFLU-QKMNUUQDSA-N
IUPAC : 4-[2-[(1R,4aS,5R,7S,8aS)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Pubchem ID : 21679191
Smiles : C=C1CCC2C(C)(CO)CC(O)CC2(C)C1CCc1ccoc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 334.21
Volume : 356.058
Density : 0.939
nHA : 4
nHD : 3
nRot : 4
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 5
TPSA : 73.83
logS : -3.884
logP: 2.724
logD7.4 : 2.808
ABSORPTION
Caco-2 Permeability : -5.166
MDCK Permeability : 0.00000752529
Pgp-inhibitor : 0.001
Pgp-substrate : 0.01
HIA : 0.021
F20% : 0.055
F30% : 0.024
DISTRIBUTION
PPB : 0.927193
VD : 1.699
BBB Penetration : 0.596
Fu : 0.0642193
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.278
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.421
CYP 2C9 inhibitor : 0.217
CYP 2C9 substrate : 0.153
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.478
CYP 3A4 inhibitor : 0.178
CYP 3A4 substrate : 0.222
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MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 4.669
Fsp : 0.7
MCE-18 : 74.118
NPscore : 2.698
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.186
DILI : 0.033
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.729
FDAMDD : 0.877
Skin Sensitization : 0.104
Carcinogencity : 0.265
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.811
Bioconcentration Factor : 0.516
IGC50 : 3.69
LC50FM : 4.472
LC50DM : 4.75
NR-AR : 0.276
NR-AR-LBD: 0.009
NR-AhR : 0.002
NR-Aromatase : 0.114
NR-ER : 0.119
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.077
SR-ARE : 0.129
SR-ATAD5 : 0.009
SR-HSE : 0.078
SR-MMP : 0.664
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.386
t1/2 : 0.472
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