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Plant List having: 3,6,9-trimethyl-7-nitro-2,3- dihydronaphtho[1,8-bc]pyran | 1 | Pavetta indica |
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Details of : 3,6,9-trimethyl-7-nitro-2,3- dihydronaphtho[1,8-bc]pyran
Canonical Smiles : CC1C2=C3C(OC1)=C(C=C(C3=C(C=C2)C)[N+](=O)[O-])C
Inchi Key : XBLFQSIUVUYDSM-UHFFFAOYSA-N
IUPAC :
Pubchem ID : Opsin
Smiles : Cc1cc([N+](=O)[O-])c2c(C)ccc3c2c1OCC3C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 257.11
Volume : 263.876
Density : 0.974
nHA : 4
nHD : 0
nRot : 1
nRing : 3
Max Ring : 12
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 1
TPSA : 52.37
logS : -6.208
logP: 4.873
logD7.4 : 4.192
ABSORPTION
Caco-2 Permeability : -4.652
MDCK Permeability : 0.0000370921
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.01
F20% : 0.002
F30% : 0.031
DISTRIBUTION
PPB : 0.990976
VD : 1.517
BBB Penetration : 0.779
Fu : 0.00991888
METABOLISM
CYP 1A2 inhibitor : 0.971
CYP 1A2 substrate : 0.932
CYP 2C19 inhibitor : 0.944
CYP 2C19 substrate : 0.554
CYP 2C9 inhibitor : 0.869
CYP 2C9 substrate : 0.896
CYP 2D6 inhibitor : 0.654
CYP 2D6 substrate : 0.886
CYP 3A4 inhibitor : 0.469
CYP 3A4 substrate : 0.338
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MEDICINAL CHEMISTRY
QED : 0.575
SAscore : 3.29
Fsp : 0.333
MCE-18 : 57.6
NPscore : 0.408
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.243
DILI : 0.514
AMES Toxicity : 0.897
Rat Oral Acute Toxicity : 0.164
FDAMDD : 0.857
Skin Sensitization : 0.947
Carcinogencity : 0.917
Eye Corrosion : 0.012
Eye Irritation : 0.942
Respiratory Toxicity : 0.937
Bioconcentration Factor : 2.95
IGC50 : 4.777
LC50FM : 6.159
LC50DM : 6.227
NR-AR : 0.432
NR-AR-LBD: 0.442
NR-AhR : 0.948
NR-Aromatase : 0.373
NR-ER : 0.367
NR-ER-LBD : 0.743
NR-PPAR-gamma : 0.77
SR-ARE : 0.616
SR-ATAD5 : 0.043
SR-HSE : 0.69
SR-MMP : 0.914
SR-p53 : 0.914
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 9
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.9
t1/2 : 0.108
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