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Plant Name |
Plant List having: Cis-6-Nitro-1(7),2-P-Menthadiene | 1 | Mentha spicata |
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Details of : Cis-6-Nitro-1(7),2-P-Menthadiene
Canonical Smiles : Cc(C)C1Cc(C(=C)C=C1)[N+](=O)[O-]
Inchi Key : Vjpvonzuziqqih-Uhfffaoysa-N
IUPAC : 3-Methylidene-4-Nitro-6-Propan-2-Ylcyclohexene
Pubchem ID : 101412043
Smiles : C=C1C=CC(C(C)C)CC1[N+](=O)[O-]
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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 : 8
Flexibility : 0.25
Stereo Centers : 2
TPSA : 43.14
logS : -3.319
logP: 2.743
logD7.4 : 3.124
ABSORPTION
Caco-2 Permeability : -4.438
MDCK Permeability : 0.000217408
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.695227
VD : 0.99
BBB Penetration : 0.93
Fu : 0.214386
METABOLISM
CYP 1A2 inhibitor : 0.167
CYP 1A2 substrate : 0.105
CYP 2C19 inhibitor : 0.447
CYP 2C19 substrate : 0.725
CYP 2C9 inhibitor : 0.26
CYP 2C9 substrate : 0.104
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.169
CYP 3A4 inhibitor : 0.261
CYP 3A4 substrate : 0.411
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MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 4.419
Fsp : 0.6
MCE-18 : 19
NPscore : 1.683
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.182
DILI : 0.828
AMES Toxicity : 0.131
Rat Oral Acute Toxicity : 0.15
FDAMDD : 0.904
Skin Sensitization : 0.559
Carcinogencity : 0.905
Eye Corrosion : 0.019
Eye Irritation : 0.274
Respiratory Toxicity : 0.97
Bioconcentration Factor : 1.319
IGC50 : 4.778
LC50FM : 4.75
LC50DM : 4.359
NR-AR : 0.005
NR-AR-LBD: 0.004
NR-AhR : 0.009
NR-Aromatase : 0.005
NR-ER : 0.083
NR-ER-LBD : 0.24
NR-PPAR-gamma : 0.006
SR-ARE : 0.738
SR-ATAD5 : 0.004
SR-HSE : 0.707
SR-MMP : 0.101
SR-p53 : 0.015
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.39
t1/2 : 0.433
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