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Plant Name |
Plant List having: P-Menthane-Cis-3,8-Diol | 1 | Mentha spicata |
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Details of : P-Menthane-Cis-3,8-Diol
Canonical Smiles : CC1CCC(C(C1)O)C(C)(C)O
Inchi Key : LMXFTMYMHGYJEI-UHFFFAOYSA-N
IUPAC : 2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
Pubchem ID : 556998
Smiles : CC1CCC(C(C1)O)C(C)(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 172.15
Volume : 190.54
Density : 0.903
nHA : 2
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 3
TPSA : 40.46
logS : -1.32
logP: 1.543
logD7.4 : 1.499
ABSORPTION
Caco-2 Permeability : -4.341
MDCK Permeability : 0.0000288197
Pgp-inhibitor : 0
Pgp-substrate : 0.031
HIA : 0.007
F20% : 0.003
F30% : 0.008
DISTRIBUTION
PPB : 0.543834
VD : 1.057
BBB Penetration : 0.98
Fu : 0.474326
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.507
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.815
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.896
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.286
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.179
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MEDICINAL CHEMISTRY
QED : 0.63
SAscore : 3.6
Fsp : 1
MCE-18 : 23.4
NPscore : 1.962
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 : 0.016
H-HT : 0.075
DILI : 0.055
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.04
Skin Sensitization : 0.228
Carcinogencity : 0.104
Eye Corrosion : 0.055
Eye Irritation : 0.843
Respiratory Toxicity : 0.031
Bioconcentration Factor : 0.519
IGC50 : 2.476
LC50FM : 2.563
LC50DM : 3.269
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.003
NR-ER : 0.303
NR-ER-LBD : 0.046
NR-PPAR-gamma : 0.002
SR-ARE : 0.018
SR-ATAD5 : 0.003
SR-HSE : 0.025
SR-MMP : 0.059
SR-p53 : 0.004
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 : 8.823
t1/2 : 0.557
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