Canonical Smiles : Cc1Ccc2C13Cc(C(O3)(Cc2=C)O)C(C)C
Inchi Key : Qrmprvxwpclvni-Yyfqziexsa-N
IUPAC : (1S,2S,5S,8R,9S)-2-Methyl-6-Methylidene-9-Propan-2-Yl-11-Oxatricyclo[6.2.1.01,5]Undecan-8-Ol
Pubchem ID : 14240392
Smiles : C=C1CC2(O)OC3(CC2C(C)C)C(C)CCC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 236.18
Volume : 257.271
Density : 0.918
nHA : 2
nHD : 1
nRot : 1
nRing : 3
Max Ring : 10
nHet: 2
fChar : 0
nRig : 14
Flexibility : 0.071
Stereo Centers : 5
TPSA : 29.46
logS : -3.97
logP: 3.446
logD7.4 : 3.343
ABSORPTION
Caco-2 Permeability : -4.494
MDCK Permeability : 0.0000205894
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.005
F30% : 0.107
DISTRIBUTION
PPB : 0.730024
VD : 2.077
BBB Penetration : 0.972
Fu : 0.187221
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.347
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.898
CYP 2C9 inhibitor : 0.173
CYP 2C9 substrate : 0.169
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.688
CYP 3A4 inhibitor : 0.17
CYP 3A4 substrate : 0.418
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MEDICINAL CHEMISTRY
QED : 0.709
SAscore : 6.096
Fsp : 0.867
MCE-18 : 72.857
NPscore : 3.477
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 : 0.027
H-HT : 0.46
DILI : 0.12
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.567
FDAMDD : 0.089
Skin Sensitization : 0.078
Carcinogencity : 0.561
Eye Corrosion : 0.003
Eye Irritation : 0.031
Respiratory Toxicity : 0.88
Bioconcentration Factor : 1.757
IGC50 : 3.328
LC50FM : 4.219
LC50DM : 4.533
NR-AR : 0.013
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.035
NR-ER : 0.087
NR-ER-LBD : 0.418
NR-PPAR-gamma : 0.006
SR-ARE : 0.032
SR-ATAD5 : 0.013
SR-HSE : 0.042
SR-MMP : 0.286
SR-p53 : 0.824
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 17.923
t1/2 : 0.12
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