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

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Chemoinformaics analysis of Chikusetsusaponin-Ia


Physiochemical Properties
Molecular Weight 754.999 nRot 9
Heavy Atom Molecular Weight 684.439 nRig 33
Exact Molecular Weight 754.487 nRing 6
Solubility: LogS -3.456 nHRing 2
Solubility: LogP 3.417 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 123 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 53 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 124.77
nHD 8 BPOL 77.1685
Medicinal Chemistry Properties
QED 0.127
Synth 5.824
Natural Product Likeliness 2.78
NR-PPAR-gamma 0.268
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.984
Pgp-sub 0.007
HIA 0.953
CACO-2 -5.248
Distribution
MDCK 0.0000414
BBB 0.088
PPB 0.875541
VDSS 0.57
Metabolism
FU 0.0691159
CYP1A2-inh 0
CYP1A2-sub 0.106
CYP2c19-inh 0.001
CYP2c19-sub 0.588
CYP2c9-inh 0.001
CYP2c9-sub 0.082
CYP2d6-inh 0
CYP2d6-sub 0.118
CYP3a4-inh 0.01
CYP3a4-sub 0.04
Excretion
CL 0.599
T12 0.02
Toxicity
hERG 0.049
Ames 0.08
ROA 0.148
SkinSen 0.021
Carcinogencity 0.006
EI 0.003
Respiratory 0.614
NR-Aromatase 0.699
Antiviral Prediction
Antiviral Yes
Prediction 0.848883
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