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

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Chemoinformaics analysis of Cassiamin C


Physiochemical Properties
Molecular Weight 506.466 nRot 1
Heavy Atom Molecular Weight 488.322 nRig 37
Exact Molecular Weight 506.1 nRing 6
Solubility: LogS -4.614 nHRing 0
Solubility: LogP 6.538 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 8 No. of Arom Bond 24
nHA 8 APOL 68.5183
nHD 4 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.136
Synth 3.622
Natural Product Likeliness 1.149
NR-PPAR-gamma 0.93
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0
HIA 0.937
CACO-2 -6.294
Distribution
MDCK 0.00000478
BBB 0
PPB 0.936921
VDSS 0.375
Metabolism
FU 0.160652
CYP1A2-inh 0.868
CYP1A2-sub 0.074
CYP2c19-inh 0.075
CYP2c19-sub 0.046
CYP2c9-inh 0.568
CYP2c9-sub 0.126
CYP2d6-inh 0.006
CYP2d6-sub 0.119
CYP3a4-inh 0.051
CYP3a4-sub 0.023
Excretion
CL 4.792
T12 0.102
Toxicity
hERG 0.002
Ames 0.558
ROA 0.039
SkinSen 0.95
Carcinogencity 0.923
EI 0.928
Respiratory 0.024
NR-Aromatase 0.847
Antiviral Prediction
Antiviral Yes
Prediction 0.727789
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