Canonical Smiles : Cc(=Cccc1(C2Ccc(C2)C1=C)C)Co
Inchi Key : Ojykycdsgqgtrj-Bfontgbqsa-N
IUPAC : (E)-2-Methyl-5-[(1S,2R,4R)-2-Methyl-3-Methylidene-2-Bicyclo[2.2.1]Heptanyl]Pent-2-En-1-Ol
Pubchem ID : 6450269
Smiles : C=C1C2CCC(C2)C1(C)CCC=C(C)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 4
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0.4
Stereo Centers : 3
TPSA : 20.23
logS : -4.273
logP: 3.718
logD7.4 : 3.391
ABSORPTION
Caco-2 Permeability : -4.424
MDCK Permeability : 0.0000139542
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.004
F20% : 0.634
F30% : 0.233
DISTRIBUTION
PPB : 0.836745
VD : 2.58
BBB Penetration : 0.94
Fu : 0.142144
METABOLISM
CYP 1A2 inhibitor : 0.2
CYP 1A2 substrate : 0.411
CYP 2C19 inhibitor : 0.084
CYP 2C19 substrate : 0.82
CYP 2C9 inhibitor : 0.063
CYP 2C9 substrate : 0.388
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.717
CYP 3A4 inhibitor : 0.229
CYP 3A4 substrate : 0.259
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MEDICINAL CHEMISTRY
QED : 0.716
SAscore : 4.908
Fsp : 0.733
MCE-18 : 32
NPscore : 3.634
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.363
DILI : 0.037
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.484
Skin Sensitization : 0.41
Carcinogencity : 0.361
Eye Corrosion : 0.126
Eye Irritation : 0.923
Respiratory Toxicity : 0.805
Bioconcentration Factor : 2.042
IGC50 : 3.208
LC50FM : 3.77
LC50DM : 4.892
NR-AR : 0.043
NR-AR-LBD: 0.005
NR-AhR : 0.006
NR-Aromatase : 0.399
NR-ER : 0.069
NR-ER-LBD : 0.26
NR-PPAR-gamma : 0.012
SR-ARE : 0.047
SR-ATAD5 : 0.006
SR-HSE : 0.09
SR-MMP : 0.376
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 12.887
t1/2 : 0.114
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