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Plant List having: Cis-P-Mentha-1(7),8-Dien-2-Yl-Acetate | 1 | Mentha spicata |
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Details of : Cis-P-Mentha-1(7),8-Dien-2-Yl-Acetate
Canonical Smiles : CC(=C)C1CCC(=C)C(C1)OC(=O)C
Inchi Key : CCLNPVCMIJDJLR-RYUDHWBXSA-N
IUPAC : [(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate
Pubchem ID : 44147699
Smiles : C=C(C)C1CCC(=C)C(OC(C)=O)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.13
Volume : 217.223
Density : 0.894
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0.333
Stereo Centers : 2
TPSA : 26.3
logS : -2.478
logP: 2.598
logD7.4 : 2.606
ABSORPTION
Caco-2 Permeability : -4.39
MDCK Permeability : 0.0000317927
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.628
F30% : 0.007
DISTRIBUTION
PPB : 0.561436
VD : 1.284
BBB Penetration : 0.973
Fu : 0.468851
METABOLISM
CYP 1A2 inhibitor : 0.136
CYP 1A2 substrate : 0.139
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.774
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.808
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.85
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.296
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MEDICINAL CHEMISTRY
QED : 0.499
SAscore : 3.663
Fsp : 0.583
MCE-18 : 20.211
NPscore : 2.628
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 : 0.01
H-HT : 0.747
DILI : 0.539
AMES Toxicity : 0.108
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.634
Skin Sensitization : 0.054
Carcinogencity : 0.922
Eye Corrosion : 0.134
Eye Irritation : 0.857
Respiratory Toxicity : 0.929
Bioconcentration Factor : 1.865
IGC50 : 3.426
LC50FM : 4.605
LC50DM : 6.282
NR-AR : 0.18
NR-AR-LBD: 0.037
NR-AhR : 0.012
NR-Aromatase : 0.006
NR-ER : 0.294
NR-ER-LBD : 0.211
NR-PPAR-gamma : 0.019
SR-ARE : 0.032
SR-ATAD5 : 0.008
SR-HSE : 0.031
SR-MMP : 0.01
SR-p53 : 0.015
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.81
t1/2 : 0.363
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