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Plant List having: P-Mentha-1,8-Dien-10-Al | 1 | Mentha spicata |
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Details of : P-Mentha-1,8-Dien-10-Al
Canonical Smiles : Cc1=Ccc(Cc1)C(=C)C=O
Inchi Key : Sklhkdrzyvwvqx-Uhfffaoysa-N
IUPAC : 2-(4-Methylcyclohex-3-En-1-Yl)Prop-2-Enal
Pubchem ID : 10080561
Smiles : C=C(C=O)C1CC=C(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 1
TPSA : 17.07
logS : -2.819
logP: 2.817
logD7.4 : 2.069
ABSORPTION
Caco-2 Permeability : -4.397
MDCK Permeability : 0.0000212116
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.014
F20% : 0.881
F30% : 0.831
DISTRIBUTION
PPB : 0.761152
VD : 2.33
BBB Penetration : 0.996
Fu : 0.143058
METABOLISM
CYP 1A2 inhibitor : 0.613
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.297
CYP 2C19 substrate : 0.459
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.806
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.666
CYP 3A4 inhibitor : 0.036
CYP 3A4 substrate : 0.244
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MEDICINAL CHEMISTRY
QED : 0.336
SAscore : 3.748
Fsp : 0.5
MCE-18 : 15.2
NPscore : 2.868
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 3
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.099
DILI : 0.151
AMES Toxicity : 0.68
Rat Oral Acute Toxicity : 0.083
FDAMDD : 0.681
Skin Sensitization : 0.892
Carcinogencity : 0.953
Eye Corrosion : 0.849
Eye Irritation : 0.972
Respiratory Toxicity : 0.978
Bioconcentration Factor : 0.68
IGC50 : 4.601
LC50FM : 4.517
LC50DM : 5.202
NR-AR : 0.015
NR-AR-LBD: 0.064
NR-AhR : 0.009
NR-Aromatase : 0.147
NR-ER : 0.069
NR-ER-LBD : 0.582
NR-PPAR-gamma : 0.25
SR-ARE : 0.788
SR-ATAD5 : 0.01
SR-HSE : 0.731
SR-MMP : 0.423
SR-p53 : 0.732
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.449
t1/2 : 0.555
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