OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Bismahanine


Physiochemical Properties
Molecular Weight 692.9 nRot 7
Heavy Atom Molecular Weight 644.516 nRig 42
Exact Molecular Weight 692.361 nRing 8
Solubility: LogS -5.496 nHRing 4
Solubility: LogP 11.728 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 52 No. of Aromatic Carbocycles 4
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 46 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 26
No. of Oxygen atom 4 No. of Arom Bond 30
nHA 4 APOL 114.234
nHD 4 BPOL 52.7659
Medicinal Chemistry Properties
QED 0.125
Synth 4.774
Natural Product Likeliness 1.598
NR-PPAR-gamma 0.787
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.051
HIA 0.854
CACO-2 -5.933
Distribution
MDCK 0.00000664
BBB 0.001
PPB 0.928192
VDSS 3.682
Metabolism
FU 0.0662973
CYP1A2-inh 0.736
CYP1A2-sub 0.183
CYP2c19-inh 0.9
CYP2c19-sub 0.065
CYP2c9-inh 0.721
CYP2c9-sub 0.848
CYP2d6-inh 0.649
CYP2d6-sub 0.274
CYP3a4-inh 0.209
CYP3a4-sub 0.207
Excretion
CL 5.896
T12 0.008
Toxicity
hERG 0.484
Ames 0.225
ROA 0.965
SkinSen 0.937
Carcinogencity 0.783
EI 0.12
Respiratory 0.969
NR-Aromatase 0.97
Antiviral Prediction
Antiviral Yes
Prediction 0.818079
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