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

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Chemoinformaics analysis of Crispioside B


Physiochemical Properties
Molecular Weight 498.613 nRot 4
Heavy Atom Molecular Weight 456.277 nRig 26
Exact Molecular Weight 498.283 nRing 5
Solubility: LogS -3.373 nHRing 1
Solubility: LogP 0.376 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 78.6433
nHD 6 BPOL 46.4747
Medicinal Chemistry Properties
QED 0.303
Synth 6.163
Natural Product Likeliness 3.116
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.391
Pgp-sub 0.956
HIA 0.867
CACO-2 -6.064
Distribution
MDCK 0.0000274
BBB 0.096
PPB 0.801809
VDSS 0.528
Metabolism
FU 0.120794
CYP1A2-inh 0.006
CYP1A2-sub 0.733
CYP2c19-inh 0.003
CYP2c19-sub 0.505
CYP2c9-inh 0.004
CYP2c9-sub 0.039
CYP2d6-inh 0.003
CYP2d6-sub 0.102
CYP3a4-inh 0.693
CYP3a4-sub 0.045
Excretion
CL 1.521
T12 0.746
Toxicity
hERG 0.131
Ames 0.089
ROA 0.008
SkinSen 0.226
Carcinogencity 0.137
EI 0.015
Respiratory 0.905
NR-Aromatase 0.838
Antiviral Prediction
Antiviral Yes
Prediction 0.759576
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