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Plant Name |
Plant List having: 1,5-P-Menthadien-7-Ol | 1 | Mentha spicata |
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Details of : 1,5-P-Menthadien-7-Ol
Canonical Smiles : Cc(C)C1Cc=C(C=C1)Co
Inchi Key : Qphlfyoplzardq-Uhfffaoysa-N
IUPAC : (4-Propan-2-Ylcyclohexa-1,5-Dien-1-Yl)Methanol
Pubchem ID : 519721
Smiles : CC(C)C1C=CC(CO)=CC1
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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 : 1
TPSA : 20.23
logS : -1.91
logP: 2.208
logD7.4 : 1.981
ABSORPTION
Caco-2 Permeability : -4.341
MDCK Permeability : 0.0000255695
Pgp-inhibitor : 0.001
Pgp-substrate : 0.072
HIA : 0.005
F20% : 0.003
F30% : 0.007
DISTRIBUTION
PPB : 0.752741
VD : 1.002
BBB Penetration : 0.984
Fu : 0.281477
METABOLISM
CYP 1A2 inhibitor : 0.095
CYP 1A2 substrate : 0.149
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.822
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.156
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.419
CYP 3A4 inhibitor : 0.124
CYP 3A4 substrate : 0.601
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MEDICINAL CHEMISTRY
QED : 0.642
SAscore : 3.789
Fsp : 0.6
MCE-18 : 13.5
NPscore : 2.66
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 : 0.025
H-HT : 0.594
DILI : 0.032
AMES Toxicity : 0.095
Rat Oral Acute Toxicity : 0.1
FDAMDD : 0.88
Skin Sensitization : 0.966
Carcinogencity : 0.366
Eye Corrosion : 0.277
Eye Irritation : 0.979
Respiratory Toxicity : 0.92
Bioconcentration Factor : 0.722
IGC50 : 2.402
LC50FM : 3.811
LC50DM : 3.751
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.004
NR-ER : 0.093
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.002
SR-ARE : 0.079
SR-ATAD5 : 0.004
SR-HSE : 0.021
SR-MMP : 0.02
SR-p53 : 0.005
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 : 11.281
t1/2 : 0.836
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