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

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Chemoinformaics analysis of Chikusetsusaponin V


Physiochemical Properties
Molecular Weight 957.117 nRot 9
Heavy Atom Molecular Weight 880.509 nRig 46
Exact Molecular Weight 956.498 nRing 8
Solubility: LogS -3.001 nHRing 3
Solubility: LogP 1.944 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 143 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 67 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 18 APOL 146.074
nHD 11 BPOL 88.3957
Medicinal Chemistry Properties
QED 0.084
Synth 6.295
Natural Product Likeliness 2.391
NR-PPAR-gamma 0.939
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.481
Pgp-sub 0.005
HIA 0.99
CACO-2 -6.131
Distribution
MDCK 0.000197722
BBB 0.093
PPB 0.811912
VDSS 0.207
Metabolism
FU 0.119191
CYP1A2-inh 0
CYP1A2-sub 0.054
CYP2c19-inh 0
CYP2c19-sub 0.09
CYP2c9-inh 0
CYP2c9-sub 0.1
CYP2d6-inh 0
CYP2d6-sub 0.095
CYP3a4-inh 0.012
CYP3a4-sub 0.004
Excretion
CL 0.767
T12 0.024
Toxicity
hERG 0.001
Ames 0.089
ROA 0.317
SkinSen 0.001
Carcinogencity 0.018
EI 0.001
Respiratory 0.037
NR-Aromatase 0.855
Antiviral Prediction
Antiviral Yes
Prediction 0.840237
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