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Plant List having: 1(7),2-P-Menthadien-6-Ol | 1 | Mentha spicata |
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Details of : 1(7),2-P-Menthadien-6-Ol
Canonical Smiles : Cc(C)C1Cc(C(=C)C=C1)O
Inchi Key : Vkagfxrpruaohv-Uhfffaoysa-N
IUPAC : 2-Methylidene-5-Propan-2-Ylcyclohex-3-En-1-Ol
Pubchem ID : 5319361
Smiles : C=C1C=CC(C(C)C)CC1O
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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 : -1.93
logP: 2.009
logD7.4 : 1.972
ABSORPTION
Caco-2 Permeability : -4.508
MDCK Permeability : 0.0000259317
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.011
F20% : 0.002
F30% : 0.007
DISTRIBUTION
PPB : 0.524756
VD : 1.206
BBB Penetration : 0.987
Fu : 0.380318
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.116
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.822
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.423
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.241
CYP 3A4 inhibitor : 0.075
CYP 3A4 substrate : 0.392
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MEDICINAL CHEMISTRY
QED : 0.61
SAscore : 4.257
Fsp : 0.6
MCE-18 : 16.625
NPscore : 3.421
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 : 0.024
H-HT : 0.07
DILI : 0.179
AMES Toxicity : 0.139
Rat Oral Acute Toxicity : 0.422
FDAMDD : 0.917
Skin Sensitization : 0.866
Carcinogencity : 0.876
Eye Corrosion : 0.015
Eye Irritation : 0.79
Respiratory Toxicity : 0.958
Bioconcentration Factor : 1.24
IGC50 : 4.179
LC50FM : 4.654
LC50DM : 4.714
NR-AR : 0.018
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.017
NR-ER : 0.067
NR-ER-LBD : 0.03
NR-PPAR-gamma : 0.064
SR-ARE : 0.518
SR-ATAD5 : 0.004
SR-HSE : 0.674
SR-MMP : 0.339
SR-p53 : 0.035
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 : 12.728
t1/2 : 0.563
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