Canonical Smiles : CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O
Inchi Key : XMJAJFVLHDIEHF-CRBRZBHVSA-N
IUPAC : 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
Pubchem ID : 5708351
Smiles : C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C=Cc1ccoc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.2
Volume : 353.422
Density : 0.94
nHA : 4
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 5
TPSA : 73.83
logS : -3.863
logP: 2.671
logD7.4 : 2.821
ABSORPTION
Caco-2 Permeability : -5.059
MDCK Permeability : 0.0000164737
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.048
F20% : 0.005
F30% : 0.004
DISTRIBUTION
PPB : 0.952561
VD : 1.413
BBB Penetration : 0.778
Fu : 0.0406737
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.119
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.438
CYP 2C9 inhibitor : 0.134
CYP 2C9 substrate : 0.395
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.768
CYP 3A4 inhibitor : 0.087
CYP 3A4 substrate : 0.243
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MEDICINAL CHEMISTRY
QED : 0.737
SAscore : 4.621
Fsp : 0.6
MCE-18 : 74.812
NPscore : 2.71
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 : 0.016
H-HT : 0.26
DILI : 0.031
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.77
FDAMDD : 0.929
Skin Sensitization : 0.103
Carcinogencity : 0.423
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.956
Bioconcentration Factor : 0.847
IGC50 : 4.284
LC50FM : 6.019
LC50DM : 5.669
NR-AR : 0.057
NR-AR-LBD: 0.124
NR-AhR : 0.001
NR-Aromatase : 0.12
NR-ER : 0.129
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.242
SR-ARE : 0.257
SR-ATAD5 : 0.02
SR-HSE : 0.299
SR-MMP : 0.822
SR-p53 : 0.323
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.539
t1/2 : 0.374
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