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Plant Name |
Plant List having: 1,8-P-Menthadien-9-Yl-Acetate | 1 | Mentha spicata |
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Details of : 1,8-P-Menthadien-9-Yl-Acetate
Canonical Smiles : CC1=CCC(CC1)C(=C)COC(=O)C
Inchi Key : BCTDJPZNMXPMIA-UHFFFAOYSA-N
IUPAC : 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl acetate
Pubchem ID : 61781
Smiles : C=C(COC(C)=O)C1CC=C(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.13
Volume : 217.223
Density : 0.894
nHA : 2
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 1
TPSA : 26.3
logS : -3.03
logP: 3.231
logD7.4 : 2.836
ABSORPTION
Caco-2 Permeability : -4.373
MDCK Permeability : 0.0000243991
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.778
F30% : 0.084
DISTRIBUTION
PPB : 0.689646
VD : 1.433
BBB Penetration : 0.995
Fu : 0.307833
METABOLISM
CYP 1A2 inhibitor : 0.662
CYP 1A2 substrate : 0.105
CYP 2C19 inhibitor : 0.19
CYP 2C19 substrate : 0.47
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.483
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.452
CYP 3A4 inhibitor : 0.082
CYP 3A4 substrate : 0.264
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MEDICINAL CHEMISTRY
QED : 0.51
SAscore : 3.321
Fsp : 0.583
MCE-18 : 16.947
NPscore : 2.27
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.528
DILI : 0.66
AMES Toxicity : 0.803
Rat Oral Acute Toxicity : 0.088
FDAMDD : 0.508
Skin Sensitization : 0.16
Carcinogencity : 0.949
Eye Corrosion : 0.581
Eye Irritation : 0.822
Respiratory Toxicity : 0.893
Bioconcentration Factor : 1.113
IGC50 : 2.96
LC50FM : 4.627
LC50DM : 4.901
NR-AR : 0.032
NR-AR-LBD: 0.008
NR-AhR : 0.017
NR-Aromatase : 0.008
NR-ER : 0.099
NR-ER-LBD : 0.129
NR-PPAR-gamma : 0.004
SR-ARE : 0.03
SR-ATAD5 : 0.008
SR-HSE : 0.183
SR-MMP : 0.01
SR-p53 : 0.02
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.955
t1/2 : 0.532
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