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

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Chemoinformaics analysis of Bisjatrorrhizine


Physiochemical Properties
Molecular Weight 674.75 nRot 7
Heavy Atom Molecular Weight 636.446 nRig 42
Exact Molecular Weight 674.262 nRing 8
Solubility: LogS -5.922 nHRing 4
Solubility: LogP 6.026 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 88 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 50 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 100.754
nHD 2 BPOL 52.5539
Medicinal Chemistry Properties
QED 0.272
Synth 4.34
Natural Product Likeliness 0.375
NR-PPAR-gamma 0.389
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.067
Pgp-sub 0.036
HIA 0.01
CACO-2 -5.905
Distribution
MDCK 0.0000398
BBB 0.005
PPB 0.77507
VDSS 0.571
Metabolism
FU 0.272633
CYP1A2-inh 0.695
CYP1A2-sub 0.896
CYP2c19-inh 0.133
CYP2c19-sub 0.897
CYP2c9-inh 0.122
CYP2c9-sub 0.929
CYP2d6-inh 0.597
CYP2d6-sub 0.891
CYP3a4-inh 0.16
CYP3a4-sub 0.691
Excretion
CL 2.096
T12 0.445
Toxicity
hERG 0.693
Ames 0.428
ROA 0.605
SkinSen 0.937
Carcinogencity 0.044
EI 0.01
Respiratory 0.849
NR-Aromatase 0.944
Antiviral Prediction
Antiviral Yes
Prediction 0.8758
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