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Plant Name |
Plant List having: P-Mentha-1,4-Dien-8-Ol | 1 | Mentha spicata |
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Details of : P-Mentha-1,4-Dien-8-Ol
Canonical Smiles : Cc1=Ccc(=Cc1)C(C)(C)O
Inchi Key : Qlqgflhghuohkj-Uhfffaoysa-N
IUPAC : 2-(4-Methylcyclohexa-1,4-Dien-1-Yl)Propan-2-Ol
Pubchem ID : 15765519
Smiles : CC1=CCC(C(C)(C)O)=CC1
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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 : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 20.23
logS : -2.154
logP: 2.5
logD7.4 : 2.043
ABSORPTION
Caco-2 Permeability : -4.333
MDCK Permeability : 0.0000164337
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.954
F30% : 0.979
DISTRIBUTION
PPB : 0.701706
VD : 2.11
BBB Penetration : 0.717
Fu : 0.311294
METABOLISM
CYP 1A2 inhibitor : 0.251
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.09
CYP 2C19 substrate : 0.509
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.78
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.354
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.225
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MEDICINAL CHEMISTRY
QED : 0.572
SAscore : 3.509
Fsp : 0.6
MCE-18 : 10
NPscore : 2.039
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 : 0.002
H-HT : 0.172
DILI : 0.113
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.036
Skin Sensitization : 0.343
Carcinogencity : 0.964
Eye Corrosion : 0.142
Eye Irritation : 0.971
Respiratory Toxicity : 0.154
Bioconcentration Factor : 0.293
IGC50 : 1.593
LC50FM : 2.345
LC50DM : 3.346
NR-AR : 0.02
NR-AR-LBD: 0.003
NR-AhR : 0.022
NR-Aromatase : 0.017
NR-ER : 0.1
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.004
SR-ARE : 0.035
SR-ATAD5 : 0.004
SR-HSE : 0.144
SR-MMP : 0.031
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 : 8.678
t1/2 : 0.672
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