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Plant List having: 3,8(9)-P-Menthadien-1-Ol | 1 | Mentha spicata |
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Details of : 3,8(9)-P-Menthadien-1-Ol
Canonical Smiles : Cc(=C)C1=Ccc(Cc1)(C)O
Inchi Key : Zagyknaxccjvsm-Jtqlqieisa-N
IUPAC : (1R)-1-Methyl-4-Prop-1-En-2-Ylcyclohex-3-En-1-Ol
Pubchem ID : 5319364
Smiles : C=C(C)C1=CCC(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 : 7
Flexibility : 0.143
Stereo Centers : 1
TPSA : 20.23
logS : -1.573
logP: 2.073
logD7.4 : 1.26
ABSORPTION
Caco-2 Permeability : -4.32
MDCK Permeability : 0.000017531
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.003
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.54677
VD : 1.852
BBB Penetration : 0.867
Fu : 0.574028
METABOLISM
CYP 1A2 inhibitor : 0.417
CYP 1A2 substrate : 0.569
CYP 2C19 inhibitor : 0.203
CYP 2C19 substrate : 0.819
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.338
CYP 2D6 inhibitor : 0.074
CYP 2D6 substrate : 0.415
CYP 3A4 inhibitor : 0.039
CYP 3A4 substrate : 0.333
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MEDICINAL CHEMISTRY
QED : 0.611
SAscore : 4.093
Fsp : 0.6
MCE-18 : 20
NPscore : 3.104
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 : 0.026
H-HT : 0.741
DILI : 0.017
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.648
Skin Sensitization : 0.953
Carcinogencity : 0.523
Eye Corrosion : 0.823
Eye Irritation : 0.988
Respiratory Toxicity : 0.026
Bioconcentration Factor : 0.373
IGC50 : 1.736
LC50FM : 2.548
LC50DM : 3.449
NR-AR : 0.046
NR-AR-LBD: 0.007
NR-AhR : 0.036
NR-Aromatase : 0.058
NR-ER : 0.083
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.004
SR-ARE : 0.09
SR-ATAD5 : 0.018
SR-HSE : 0.099
SR-MMP : 0.075
SR-p53 : 0.202
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 : 11.129
t1/2 : 0.694
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