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Details of : Benzophenanthridine
Canonical Smiles : C1=Cc=C2C(=C1)C=Cc3=C2C4=Cc=Cc=C4N=C3
Inchi Key : Owunmsglmupgez-Uhfffaoysa-N
IUPAC : Benzo[K]Phenanthridine
Pubchem ID : 12407248
Smiles : c1ccc2c(c1)ccc1cnc3ccccc3c12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 229.09
Volume : 255.631
Density : 0.896
nHA : 1
nHD : 0
nRot : 0
nRing : 4
Max Ring : 18
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 0
TPSA : 12.89
logS : -6.58
logP: 4.664
logD7.4 : 3.858
ABSORPTION
Caco-2 Permeability : -4.737
MDCK Permeability : 0.0000176123
Pgp-inhibitor : 0.024
Pgp-substrate : 0.606
HIA : 0.018
F20% : 0.994
F30% : 0.981
DISTRIBUTION
PPB : 0.973393
VD : 2.054
BBB Penetration : 0.826
Fu : 0.00834758
METABOLISM
CYP 1A2 inhibitor : 0.992
CYP 1A2 substrate : 0.218
CYP 2C19 inhibitor : 0.643
CYP 2C19 substrate : 0.087
CYP 2C9 inhibitor : 0.457
CYP 2C9 substrate : 0.883
CYP 2D6 inhibitor : 0.562
CYP 2D6 substrate : 0.912
CYP 3A4 inhibitor : 0.407
CYP 3A4 substrate : 0.164
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MEDICINAL CHEMISTRY
QED : 0.403
SAscore : 1.745
Fsp : 0
MCE-18 : 18
NPscore : -0.32
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.356
H-HT : 0.177
DILI : 0.933
AMES Toxicity : 0.878
Rat Oral Acute Toxicity : 0.151
FDAMDD : 0.378
Skin Sensitization : 0.947
Carcinogencity : 0.814
Eye Corrosion : 0.017
Eye Irritation : 0.988
Respiratory Toxicity : 0.953
Bioconcentration Factor : 2.772
IGC50 : 4.768
LC50FM : 5.4
LC50DM : 5.782
NR-AR : 0.013
NR-AR-LBD: 0.284
NR-AhR : 0.954
NR-Aromatase : 0.377
NR-ER : 0.507
NR-ER-LBD : 0.426
NR-PPAR-gamma : 0.952
SR-ARE : 0.898
SR-ATAD5 : 0.789
SR-HSE : 0.913
SR-MMP : 0.815
SR-p53 : 0.877
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.06
t1/2 : 0.164
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