Canonical Smiles : CC(CCC=C(C)C)C12CCC(C1C2)(C)O
Inchi Key : IRDFGGRWKUKANK-CVSAEHQPSA-N
IUPAC : (2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol
Pubchem ID : 6428435
Smiles : CC(CCC=C(C)C)C12CCC(C1C2)(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 4
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 4
TPSA : 20.23
logS : -4.376
logP: 4.552
logD7.4 : 3.81
ABSORPTION
Caco-2 Permeability : -4.43
MDCK Permeability : 0.0000177873
Pgp-inhibitor : 0.027
Pgp-substrate : 0
HIA : 0.007
F20% : 0.822
F30% : 0.658
DISTRIBUTION
PPB : 0.960677
VD : 1.481
BBB Penetration : 0.654
Fu : 0.0426692
METABOLISM
CYP 1A2 inhibitor : 0.147
CYP 1A2 substrate : 0.214
CYP 2C19 inhibitor : 0.209
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.101
CYP 2C9 substrate : 0.419
CYP 2D6 inhibitor : 0.071
CYP 2D6 substrate : 0.239
CYP 3A4 inhibitor : 0.403
CYP 3A4 substrate : 0.223
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MEDICINAL CHEMISTRY
QED : 0.715
SAscore : 4.496
Fsp : 0.867
MCE-18 : 36.429
NPscore : 3.128
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 : 0.023
H-HT : 0.392
DILI : 0.026
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.054
Skin Sensitization : 0.164
Carcinogencity : 0.094
Eye Corrosion : 0.011
Eye Irritation : 0.878
Respiratory Toxicity : 0.185
Bioconcentration Factor : 2.506
IGC50 : 3.759
LC50FM : 4.705
LC50DM : 5.247
NR-AR : 0.015
NR-AR-LBD: 0.006
NR-AhR : 0.002
NR-Aromatase : 0.017
NR-ER : 0.105
NR-ER-LBD : 0.41
NR-PPAR-gamma : 0.003
SR-ARE : 0.037
SR-ATAD5 : 0.005
SR-HSE : 0.148
SR-MMP : 0.354
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 : 18.69
t1/2 : 0.15
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