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Plant List having: 1,8(9)-P-Menthadien-4-Ol | 1 | Mentha spicata |
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Details of : 1,8(9)-P-Menthadien-4-Ol
Canonical Smiles : Cc1=Ccc(Cc1)(C(=C)C)O
Inchi Key : Ovkdfilsbmeklt-Uhfffaoysa-N
IUPAC : 4-Methyl-1-Prop-1-En-2-Ylcyclohex-3-En-1-Ol
Pubchem ID : 527428
Smiles : C=C(C)C1(O)CC=C(C)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 : 7
Flexibility : 0.143
Stereo Centers : 1
TPSA : 20.23
logS : -2.259
logP: 2.464
logD7.4 : 2.232
ABSORPTION
Caco-2 Permeability : -4.375
MDCK Permeability : 0.0000184374
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.91
F30% : 0.188
DISTRIBUTION
PPB : 0.5769
VD : 1.8
BBB Penetration : 0.969
Fu : 0.445153
METABOLISM
CYP 1A2 inhibitor : 0.152
CYP 1A2 substrate : 0.407
CYP 2C19 inhibitor : 0.103
CYP 2C19 substrate : 0.83
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.488
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.296
CYP 3A4 inhibitor : 0.024
CYP 3A4 substrate : 0.304
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MEDICINAL CHEMISTRY
QED : 0.572
SAscore : 3.776
Fsp : 0.6
MCE-18 : 20
NPscore : 3.114
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 : 0.016
H-HT : 0.677
DILI : 0.054
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.164
Skin Sensitization : 0.197
Carcinogencity : 0.921
Eye Corrosion : 0.182
Eye Irritation : 0.944
Respiratory Toxicity : 0.047
Bioconcentration Factor : 1.041
IGC50 : 1.95
LC50FM : 2.467
LC50DM : 4.959
NR-AR : 0.074
NR-AR-LBD: 0.007
NR-AhR : 0.02
NR-Aromatase : 0.162
NR-ER : 0.098
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.005
SR-ARE : 0.047
SR-ATAD5 : 0.01
SR-HSE : 0.086
SR-MMP : 0.034
SR-p53 : 0.195
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 : 10.086
t1/2 : 0.299
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