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Plant List having: Cis-Mentha-1,8-Dien-6-Ol | 1 | Mentha spicata |
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Details of : Cis-Mentha-1,8-Dien-6-Ol
Canonical Smiles : CC1=CCC(CC1O)C(=C)C
Inchi Key : BAVONGHXFVOKBV-NXEZZACHSA-N
IUPAC : (1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
Pubchem ID : 330573
Smiles : C=C(C)C1CC=C(C)C(O)C1
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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 : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 20.23
logS : -1.997
logP: 2.437
logD7.4 : 2.278
ABSORPTION
Caco-2 Permeability : -4.328
MDCK Permeability : 0.0000184074
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.009
F20% : 0.863
F30% : 0.884
DISTRIBUTION
PPB : 0.549253
VD : 1.328
BBB Penetration : 0.962
Fu : 0.319684
METABOLISM
CYP 1A2 inhibitor : 0.136
CYP 1A2 substrate : 0.418
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.778
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.793
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.834
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.272
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 3.772
Fsp : 0.6
MCE-18 : 17.5
NPscore : 2.969
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 : 0.668
DILI : 0.021
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.327
Skin Sensitization : 0.116
Carcinogencity : 0.764
Eye Corrosion : 0.114
Eye Irritation : 0.962
Respiratory Toxicity : 0.667
Bioconcentration Factor : 1.634
IGC50 : 2.584
LC50FM : 3.133
LC50DM : 6.113
NR-AR : 0.149
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.005
NR-ER : 0.18
NR-ER-LBD : 0.095
NR-PPAR-gamma : 0.005
SR-ARE : 0.026
SR-ATAD5 : 0.007
SR-HSE : 0.064
SR-MMP : 0.026
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 : 12.624
t1/2 : 0.378
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