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Plant List having: 1(7),2-P-Menthadien-4-Ol | 1 | Mentha spicata |
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Details of : 1(7),2-P-Menthadien-4-Ol
Canonical Smiles : CC(C)C1(CCC(=C)C=C1)O
Inchi Key : BLCSHJQURBOXAI-UHFFFAOYSA-N
IUPAC : 4-methylidene-1-propan-2-ylcyclohex-2-en-1-ol
Pubchem ID : 5319360
Smiles : C=C1C=CC(O)(C(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 : -2.087
logP: 2.254
logD7.4 : 1.516
ABSORPTION
Caco-2 Permeability : -4.277
MDCK Permeability : 0.0000313605
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.599313
VD : 1.525
BBB Penetration : 0.995
Fu : 0.431928
METABOLISM
CYP 1A2 inhibitor : 0.179
CYP 1A2 substrate : 0.325
CYP 2C19 inhibitor : 0.108
CYP 2C19 substrate : 0.793
CYP 2C9 inhibitor : 0.059
CYP 2C9 substrate : 0.498
CYP 2D6 inhibitor : 0.1
CYP 2D6 substrate : 0.209
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.335
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MEDICINAL CHEMISTRY
QED : 0.611
SAscore : 4.132
Fsp : 0.6
MCE-18 : 19
NPscore : 3.326
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 : 0.031
H-HT : 0.135
DILI : 0.067
AMES Toxicity : 0.086
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.615
Skin Sensitization : 0.929
Carcinogencity : 0.89
Eye Corrosion : 0.018
Eye Irritation : 0.879
Respiratory Toxicity : 0.768
Bioconcentration Factor : 1.096
IGC50 : 3.073
LC50FM : 3.557
LC50DM : 3.813
NR-AR : 0.19
NR-AR-LBD: 0.019
NR-AhR : 0.01
NR-Aromatase : 0.049
NR-ER : 0.117
NR-ER-LBD : 0.132
NR-PPAR-gamma : 0.012
SR-ARE : 0.742
SR-ATAD5 : 0.021
SR-HSE : 0.834
SR-MMP : 0.058
SR-p53 : 0.217
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 : 10.687
t1/2 : 0.633
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