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

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Chemoinformaics analysis of Cassiamin B


Physiochemical Properties
Molecular Weight 538.464 nRot 1
Heavy Atom Molecular Weight 520.32 nRig 37
Exact Molecular Weight 538.09 nRing 6
Solubility: LogS -4.951 nHRing 0
Solubility: LogP 5.997 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 4
nHetero 10 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 10 No. of Arom Bond 24
nHA 10 APOL 70.1223
nHD 6 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.105
Synth 3.836
Natural Product Likeliness 1.258
NR-PPAR-gamma 0.853
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.861
CACO-2 -6.474
Distribution
MDCK 0.00000389
BBB 0
PPB 0.89931
VDSS 0.58
Metabolism
FU 0.184123
CYP1A2-inh 0.889
CYP1A2-sub 0.064
CYP2c19-inh 0.025
CYP2c19-sub 0.038
CYP2c9-inh 0.553
CYP2c9-sub 0.118
CYP2d6-inh 0.002
CYP2d6-sub 0.115
CYP3a4-inh 0.047
CYP3a4-sub 0.01
Excretion
CL 7.248
T12 0.595
Toxicity
hERG 0.004
Ames 0.172
ROA 0.008
SkinSen 0.952
Carcinogencity 0.085
EI 0.931
Respiratory 0.018
NR-Aromatase 0.845
Antiviral Prediction
Antiviral Yes
Prediction 0.73212
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