Canonical Smiles : CC1CCC2C1C3C(C3(C)C)CCC2(C)O
Inchi Key : AYXPYQRXGNDJFU-IMNVLQEYSA-N
IUPAC : (1aR,4S,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Pubchem ID : 11996452
Smiles : CC1CCC2C1C1C(CCC2(C)O)C1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 251.117
Density : 0.885
nHA : 1
nHD : 1
nRot : 0
nRing : 3
Max Ring : 11
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 6
TPSA : 20.23
logS : -4.051
logP: 3.979
logD7.4 : 3.818
ABSORPTION
Caco-2 Permeability : -4.609
MDCK Permeability : 0.0000315058
Pgp-inhibitor : 0.039
Pgp-substrate : 0
HIA : 0.004
F20% : 0.017
F30% : 0.698
DISTRIBUTION
PPB : 0.934419
VD : 1.179
BBB Penetration : 0.88
Fu : 0.0663845
METABOLISM
CYP 1A2 inhibitor : 0.195
CYP 1A2 substrate : 0.616
CYP 2C19 inhibitor : 0.097
CYP 2C19 substrate : 0.938
CYP 2C9 inhibitor : 0.25
CYP 2C9 substrate : 0.485
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.567
CYP 3A4 inhibitor : 0.08
CYP 3A4 substrate : 0.425
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MEDICINAL CHEMISTRY
QED : 0.665
SAscore : 4.218
Fsp : 1
MCE-18 : 54.667
NPscore : 3.125
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 : 0.029
H-HT : 0.261
DILI : 0.074
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.436
FDAMDD : 0.579
Skin Sensitization : 0.057
Carcinogencity : 0.029
Eye Corrosion : 0.004
Eye Irritation : 0.018
Respiratory Toxicity : 0.926
Bioconcentration Factor : 2.441
IGC50 : 3.927
LC50FM : 3.918
LC50DM : 5.473
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.004
NR-ER : 0.532
NR-ER-LBD : 0.845
NR-PPAR-gamma : 0.002
SR-ARE : 0.021
SR-ATAD5 : 0.002
SR-HSE : 0.049
SR-MMP : 0.794
SR-p53 : 0.002
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 : 18.537
t1/2 : 0.083
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