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Plant Name |
Plant List having: 2-Nitro-1,5-P-Menthadiene | 1 | Mentha spicata |
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Details of : 2-Nitro-1,5-P-Menthadiene
Canonical Smiles : CC1=C(CC(C=C1)C(C)C)[N+](=O)[O-]
Inchi Key : RIPRCNJJZGOFLC-SECBINFHSA-N
IUPAC : (5R)-2-methyl-1-nitro-5-propan-2-ylcyclohexa-1,3-diene
Pubchem ID : 131751912
Smiles : CC1=C([N+](=O)[O-])CC(C(C)C)C=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 181.11
Volume : 193.628
Density : 0.935
nHA : 3
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 1
TPSA : 43.14
logS : -3.365
logP: 3.074
logD7.4 : 3.537
ABSORPTION
Caco-2 Permeability : -4.338
MDCK Permeability : 0.000178434
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.905134
VD : 1.037
BBB Penetration : 0.911
Fu : 0.0699104
METABOLISM
CYP 1A2 inhibitor : 0.297
CYP 1A2 substrate : 0.511
CYP 2C19 inhibitor : 0.682
CYP 2C19 substrate : 0.85
CYP 2C9 inhibitor : 0.389
CYP 2C9 substrate : 0.212
CYP 2D6 inhibitor : 0.055
CYP 2D6 substrate : 0.415
CYP 3A4 inhibitor : 0.226
CYP 3A4 substrate : 0.656
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MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 3.884
Fsp : 0.6
MCE-18 : 18
NPscore : 0.861
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 : 0.028
H-HT : 0.669
DILI : 0.056
AMES Toxicity : 0.185
Rat Oral Acute Toxicity : 0.126
FDAMDD : 0.63
Skin Sensitization : 0.942
Carcinogencity : 0.94
Eye Corrosion : 0.209
Eye Irritation : 0.762
Respiratory Toxicity : 0.958
Bioconcentration Factor : 1.62
IGC50 : 3.415
LC50FM : 4.372
LC50DM : 4.085
NR-AR : 0.055
NR-AR-LBD: 0.011
NR-AhR : 0.01
NR-Aromatase : 0.036
NR-ER : 0.167
NR-ER-LBD : 0.653
NR-PPAR-gamma : 0.006
SR-ARE : 0.836
SR-ATAD5 : 0.007
SR-HSE : 0.793
SR-MMP : 0.407
SR-p53 : 0.099
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.525
t1/2 : 0.66
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