Canonical Smiles : CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C
Inchi Key : FRMCCTDTYSRUBE-BGPZULBFSA-N
IUPAC : (1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Pubchem ID : 92231
Smiles : C=C1CCC2C(C3C1CCC3(C)O)C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 248.481
Density : 0.886
nHA : 1
nHD : 1
nRot : 0
nRing : 3
Max Ring : 11
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 5
TPSA : 20.23
logS : -4.688
logP: 4.032
logD7.4 : 3.726
ABSORPTION
Caco-2 Permeability : -4.567
MDCK Permeability : 0.0000192731
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.004
F20% : 0.008
F30% : 0.012
DISTRIBUTION
PPB : 0.787182
VD : 0.919
BBB Penetration : 0.978
Fu : 0.183778
METABOLISM
CYP 1A2 inhibitor : 0.139
CYP 1A2 substrate : 0.587
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.895
CYP 2C9 inhibitor : 0.227
CYP 2C9 substrate : 0.604
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.802
CYP 3A4 inhibitor : 0.095
CYP 3A4 substrate : 0.357
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MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 4.302
Fsp : 0.867
MCE-18 : 54.286
NPscore : 3.307
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 : 0.017
H-HT : 0.238
DILI : 0.116
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.604
FDAMDD : 0.678
Skin Sensitization : 0.042
Carcinogencity : 0.065
Eye Corrosion : 0.004
Eye Irritation : 0.044
Respiratory Toxicity : 0.863
Bioconcentration Factor : 2.824
IGC50 : 4.079
LC50FM : 4.868
LC50DM : 5.958
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.005
NR-ER : 0.155
NR-ER-LBD : 0.416
NR-PPAR-gamma : 0.002
SR-ARE : 0.023
SR-ATAD5 : 0.004
SR-HSE : 0.024
SR-MMP : 0.431
SR-p53 : 0.004
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 : 14.582
t1/2 : 0.064
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