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Details of : P-Menthanol-4
Canonical Smiles : CC1CCC(CC1)(C(C)C)O
Inchi Key : LWKGCZOYSGKTLB-UHFFFAOYSA-N
IUPAC : 4-methyl-1-propan-2-ylcyclohexan-1-ol
Pubchem ID : 574674
Smiles : CC1CCC(O)(C(C)C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 156.15
Volume : 181.75
Density : 0.859
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 20.23
logS : -2.453
logP: 3.028
logD7.4 : 3.092
ABSORPTION
Caco-2 Permeability : -4.246
MDCK Permeability : 0.0000195404
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.006
F20% : 0.012
F30% : 0.26
DISTRIBUTION
PPB : 0.796914
VD : 1.18
BBB Penetration : 0.98
Fu : 0.166974
METABOLISM
CYP 1A2 inhibitor : 0.17
CYP 1A2 substrate : 0.443
CYP 2C19 inhibitor : 0.254
CYP 2C19 substrate : 0.897
CYP 2C9 inhibitor : 0.28
CYP 2C9 substrate : 0.946
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.461
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.21
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MEDICINAL CHEMISTRY
QED : 0.618
SAscore : 2.652
Fsp : 1
MCE-18 : 12.8
NPscore : 1.373
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.021
DILI : 0.039
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.012
Skin Sensitization : 0.15
Carcinogencity : 0.074
Eye Corrosion : 0.809
Eye Irritation : 0.98
Respiratory Toxicity : 0.187
Bioconcentration Factor : 1.786
IGC50 : 3.325
LC50FM : 3.29
LC50DM : 3.764
NR-AR : 0.085
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.005
NR-ER : 0.133
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.003
SR-ARE : 0.033
SR-ATAD5 : 0.003
SR-HSE : 0.03
SR-MMP : 0.011
SR-p53 : 0.006
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 : 10.803
t1/2 : 0.249
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