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Plant Name |
Plant List having: (+)-Mentha-1,8-Diene | 1 | Mentha spicata |
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Details of : (+)-Mentha-1,8-Diene
Canonical Smiles : CC1=C(CC(CC1)C(=C)C)OC(=O)C
Inchi Key : JHXHCWZOYQCWJN-UHFFFAOYSA-N
IUPAC : (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) acetate
Pubchem ID : 101413597
Smiles : CC1=C(CC(CC1)C(=C)C)OC(=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.13
Volume : 217.223
Density : 0.894
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 1
TPSA : 26.3
logS : -3.305
logP: 2.99
logD7.4 : 2.639
ABSORPTION
Caco-2 Permeability : -4.57
MDCK Permeability : 0.0000307766
Pgp-inhibitor : 0.007
Pgp-substrate : 0.008
HIA : 0.008
F20% : 0.05
F30% : 0.003
DISTRIBUTION
PPB : 0.526506
VD : 1.147
BBB Penetration : 0.977
Fu : 0.653899
METABOLISM
CYP 1A2 inhibitor : 0.364
CYP 1A2 substrate : 0.113
CYP 2C19 inhibitor : 0.104
CYP 2C19 substrate : 0.781
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.399
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.54
CYP 3A4 inhibitor : 0.105
CYP 3A4 substrate : 0.372
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MEDICINAL CHEMISTRY
QED : 0.498
SAscore : 3.449
Fsp : 0.583
MCE-18 : 19.368
NPscore : 1.622
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 : 0.004
H-HT : 0.045
DILI : 0.12
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.05
Skin Sensitization : 0.773
Carcinogencity : 0.604
Eye Corrosion : 0.986
Eye Irritation : 0.986
Respiratory Toxicity : 0.715
Bioconcentration Factor : 0.423
IGC50 : 2.391
LC50FM : 3.822
LC50DM : 4.686
NR-AR : 0.076
NR-AR-LBD: 0.005
NR-AhR : 0.016
NR-Aromatase : 0.011
NR-ER : 0.177
NR-ER-LBD : 0.103
NR-PPAR-gamma : 0.011
SR-ARE : 0.025
SR-ATAD5 : 0.006
SR-HSE : 0.059
SR-MMP : 0.005
SR-p53 : 0.057
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.427
t1/2 : 0.714
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