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Details of : Â Dihydrocarveol
Canonical Smiles : CC1CCC(CC1O)C(=C)C
Inchi Key : KRCZYMFUWVJCLI-UHFFFAOYSA-N
IUPAC : 2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
Pubchem ID : 12072
Smiles : CC1CCC(CC1O)C(=C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 179.114
Density : 0.861
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 3
TPSA : 20.23
logS : -2.285
logP: 2.579
logD7.4 : 2.674
ABSORPTION
Caco-2 Permeability : -4.34
MDCK Permeability : 0.0000184086
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.011
F20% : 0.017
F30% : 0.012
DISTRIBUTION
PPB : 0.495931
VD : 1.197
BBB Penetration : 0.973
Fu : 0.427346
METABOLISM
CYP 1A2 inhibitor : 0.134
CYP 1A2 substrate : 0.685
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.839
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.804
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.879
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.296
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MEDICINAL CHEMISTRY
QED : 0.575
SAscore : 3.567
Fsp : 0.8
MCE-18 : 18.667
NPscore : 2.547
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 : 0.027
H-HT : 0.214
DILI : 0.045
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.065
Skin Sensitization : 0.146
Carcinogencity : 0.449
Eye Corrosion : 0.356
Eye Irritation : 0.945
Respiratory Toxicity : 0.718
Bioconcentration Factor : 1.152
IGC50 : 2.685
LC50FM : 2.855
LC50DM : 5.198
NR-AR : 0.037
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.255
NR-ER-LBD : 0.475
NR-PPAR-gamma : 0.004
SR-ARE : 0.021
SR-ATAD5 : 0.005
SR-HSE : 0.095
SR-MMP : 0.045
SR-p53 : 0.005
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 : 12.601
t1/2 : 0.367
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