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Plant Name |
Plant List having: P-Mentha-1,4-Dien-7-Al | 1 | Mentha spicata |
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Details of : P-Mentha-1,4-Dien-7-Al
Canonical Smiles : CC(C)C1=CCC(=CC1)C=O
Inchi Key : NIBUJHLMVJZODW-UHFFFAOYSA-N
IUPAC : 4-propan-2-ylcyclohexa-1,4-diene-1-carbaldehyde
Pubchem ID : 6429112
Smiles : CC(C)C1=CCC(=CC1)C=O
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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 : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 17.07
logS : -2.572
logP: 2.639
logD7.4 : 2.341
ABSORPTION
Caco-2 Permeability : -4.315
MDCK Permeability : 0.0000282043
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.711
F30% : 0.966
DISTRIBUTION
PPB : 0.728119
VD : 1.504
BBB Penetration : 0.973
Fu : 0.210486
METABOLISM
CYP 1A2 inhibitor : 0.722
CYP 1A2 substrate : 0.432
CYP 2C19 inhibitor : 0.395
CYP 2C19 substrate : 0.787
CYP 2C9 inhibitor : 0.092
CYP 2C9 substrate : 0.922
CYP 2D6 inhibitor : 0.046
CYP 2D6 substrate : 0.805
CYP 3A4 inhibitor : 0.072
CYP 3A4 substrate : 0.247
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 3.76
Fsp : 0.5
MCE-18 : 7.6
NPscore : 2
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.319
DILI : 0.085
AMES Toxicity : 0.107
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.609
Skin Sensitization : 0.755
Carcinogencity : 0.923
Eye Corrosion : 0.889
Eye Irritation : 0.941
Respiratory Toxicity : 0.957
Bioconcentration Factor : 0.669
IGC50 : 3.121
LC50FM : 3.758
LC50DM : 3.903
NR-AR : 0.032
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.006
NR-ER : 0.146
NR-ER-LBD : 0.384
NR-PPAR-gamma : 0.006
SR-ARE : 0.12
SR-ATAD5 : 0.005
SR-HSE : 0.046
SR-MMP : 0.016
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.237
t1/2 : 0.784
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