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Plant Name |
Plant List having: P-Menthan-Trans-2,5-Diol | 1 | Mentha spicata |
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Details of : P-Menthan-Trans-2,5-Diol
Canonical Smiles : Cc1Cc(C(Cc1O)C(C)C)O
Inchi Key : Txisqgbrdpuibi-Lguiwlbcsa-N
IUPAC : (2R,5R)-2-Methyl-5-Propan-2-Ylcyclohexane-1,4-Diol
Pubchem ID : 157009951
Smiles : CC(C)C1CC(O)C(C)CC1O
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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 : 4
TPSA : 40.46
logS : -1.634
logP: 1.373
logD7.4 : 1.685
ABSORPTION
Caco-2 Permeability : -4.527
MDCK Permeability : 0.0000489953
Pgp-inhibitor : 0
Pgp-substrate : 0.034
HIA : 0.01
F20% : 0.025
F30% : 0.058
DISTRIBUTION
PPB : 0.417307
VD : 1.362
BBB Penetration : 0.794
Fu : 0.428176
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.398
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.821
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.742
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.266
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.397
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MEDICINAL CHEMISTRY
QED : 0.628
SAscore : 3.96
Fsp : 1
MCE-18 : 20.8
NPscore : 2.081
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 : 0.105
DILI : 0.09
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.086
FDAMDD : 0.014
Skin Sensitization : 0.163
Carcinogencity : 0.072
Eye Corrosion : 0.044
Eye Irritation : 0.859
Respiratory Toxicity : 0.12
Bioconcentration Factor : 0.685
IGC50 : 2.699
LC50FM : 2.919
LC50DM : 4.237
NR-AR : 0.008
NR-AR-LBD: 0.001
NR-AhR : 0.006
NR-Aromatase : 0.002
NR-ER : 0.466
NR-ER-LBD : 0.58
NR-PPAR-gamma : 0.003
SR-ARE : 0.016
SR-ATAD5 : 0.002
SR-HSE : 0.017
SR-MMP : 0.034
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 : 14.208
t1/2 : 0.521
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