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Plant Name |
Plant List having: P-Mentha-1,4-Dien-7-Ol | 1 | Mentha spicata |
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Details of : P-Mentha-1,4-Dien-7-Ol
Canonical Smiles : CC(C)C1=CCC(=CC1)CO
Inchi Key : IRZQJXCCKXGQFV-UHFFFAOYSA-N
IUPAC : (4-propan-2-ylcyclohexa-1,4-dien-1-yl)methanol
Pubchem ID : 519966
Smiles : CC(C)C1=CCC(=CC1)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 20.23
logS : -2.097
logP: 2.363
logD7.4 : 2.284
ABSORPTION
Caco-2 Permeability : -4.303
MDCK Permeability : 0.0000159637
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.995
F30% : 0.999
DISTRIBUTION
PPB : 0.765232
VD : 1.683
BBB Penetration : 0.936
Fu : 0.135164
METABOLISM
CYP 1A2 inhibitor : 0.62
CYP 1A2 substrate : 0.122
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.452
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.428
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.318
CYP 3A4 inhibitor : 0.066
CYP 3A4 substrate : 0.226
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MEDICINAL CHEMISTRY
QED : 0.602
SAscore : 3.476
Fsp : 0.6
MCE-18 : 7.5
NPscore : 2.59
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 : 0.003
H-HT : 0.059
DILI : 0.725
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.137
Skin Sensitization : 0.323
Carcinogencity : 0.957
Eye Corrosion : 0.065
Eye Irritation : 0.955
Respiratory Toxicity : 0.168
Bioconcentration Factor : 0.523
IGC50 : 2.267
LC50FM : 4.008
LC50DM : 4.016
NR-AR : 0.319
NR-AR-LBD: 0.002
NR-AhR : 0.016
NR-Aromatase : 0.01
NR-ER : 0.117
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.006
SR-ARE : 0.027
SR-ATAD5 : 0.004
SR-HSE : 0.077
SR-MMP : 0.011
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.883
t1/2 : 0.837
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