Canonical Smiles : CC(=C)C1CCC(C=C1)(C)O
Inchi Key : MKPMHJQMNACGDI-NXEZZACHSA-N
IUPAC : (1S,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
Pubchem ID : 12618691
Smiles : [H][C@@]1(CC[C@](C)(O)C=C1)C(C)=C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 20.23
logS : -1.525
logP: 2.352
logD7.4 : 1.691
ABSORPTION
Caco-2 Permeability : -4.289
MDCK Permeability : 0.0000341512
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.003
F20% : 0.019
F30% : 0.031
DISTRIBUTION
PPB : 0.369936
VD : 1.231
BBB Penetration : 0.94
Fu : 0.607718
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.063
CYP 2C19 substrate : 0.805
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.151
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.143
CYP 3A4 inhibitor : 0.463
CYP 3A4 substrate : 0.339
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 4.127
Fsp : 0.6
MCE-18 : 20
NPscore : 3.573
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.227
DILI : 0.027
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.636
FDAMDD : 0.628
Skin Sensitization : 0.204
Carcinogencity : 0.814
Eye Corrosion : 0.852
Eye Irritation : 0.92
Respiratory Toxicity : 0.88
Bioconcentration Factor : 1.034
IGC50 : 2.208
LC50FM : 2.997
LC50DM : 3.595
NR-AR : 0.012
NR-AR-LBD: 0.009
NR-AhR : 0.008
NR-Aromatase : 0.026
NR-ER : 0.384
NR-ER-LBD : 0.243
NR-PPAR-gamma : 0.006
SR-ARE : 0.09
SR-ATAD5 : 0.026
SR-HSE : 0.014
SR-MMP : 0.445
SR-p53 : 0.16
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 : 11.454
t1/2 : 0.484
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