Canonical Smiles : CC1=CCC2C(CC2(C)C)C(=C)CCC1O
Inchi Key : DWUYGFWOANEJRE-RJRMUTBASA-N
IUPAC : (3Z,5R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol
Pubchem ID : 6430785
Smiles : C=C1CCC(O)C(C)=CCC2C1CC2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 0
nRing : 2
Max Ring : 11
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 3
TPSA : 20.23
logS : -3.91
logP: 4.027
logD7.4 : 3.864
ABSORPTION
Caco-2 Permeability : -4.478
MDCK Permeability : 0.0000169168
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.856
F30% : 0.437
DISTRIBUTION
PPB : 0.857388
VD : 1.548
BBB Penetration : 0.94
Fu : 0.0944495
METABOLISM
CYP 1A2 inhibitor : 0.11
CYP 1A2 substrate : 0.378
CYP 2C19 inhibitor : 0.061
CYP 2C19 substrate : 0.84
CYP 2C9 inhibitor : 0.102
CYP 2C9 substrate : 0.885
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.864
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.285
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MEDICINAL CHEMISTRY
QED : 0.617
SAscore : 4.577
Fsp : 0.733
MCE-18 : 36.615
NPscore : 3.574
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.233
DILI : 0.046
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.088
FDAMDD : 0.603
Skin Sensitization : 0.123
Carcinogencity : 0.211
Eye Corrosion : 0.004
Eye Irritation : 0.3
Respiratory Toxicity : 0.268
Bioconcentration Factor : 2.683
IGC50 : 3.755
LC50FM : 4.452
LC50DM : 6.239
NR-AR : 0.042
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.008
NR-ER : 0.17
NR-ER-LBD : 0.145
NR-PPAR-gamma : 0.005
SR-ARE : 0.032
SR-ATAD5 : 0.005
SR-HSE : 0.171
SR-MMP : 0.267
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 12.141
t1/2 : 0.082
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