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

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Chemoinformaics analysis of araliasaponin IV


Physiochemical Properties
Molecular Weight 1075.25 nRot 11
Heavy Atom Molecular Weight 988.561 nRig 51
Exact Molecular Weight 1074.56 nRing 9
Solubility: LogS -3.034 nHRing 4
Solubility: LogP 2.118 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 161 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 75 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 86 No. of Saturated Hetero Cycles 4
No. of Carbon atom 53 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 163.498
nHD 13 BPOL 101.032
Medicinal Chemistry Properties
QED 0.064
Synth 6.708
Natural Product Likeliness 2.145
NR-PPAR-gamma 0.054
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.741
Pgp-sub 0.3
HIA 0.985
CACO-2 -6.202
Distribution
MDCK 0.000127684
BBB 0.063
PPB 0.694311
VDSS 0.032
Metabolism
FU 0.154343
CYP1A2-inh 0
CYP1A2-sub 0.09
CYP2c19-inh 0
CYP2c19-sub 0.1
CYP2c9-inh 0
CYP2c9-sub 0.005
CYP2d6-inh 0.002
CYP2d6-sub 0.053
CYP3a4-inh 0.041
CYP3a4-sub 0.006
Excretion
CL 0.242
T12 0.642
Toxicity
hERG 0.1
Ames 0.093
ROA 0.103
SkinSen 0.025
Carcinogencity 0.013
EI 0.006
Respiratory 0.294
NR-Aromatase 0.738
Antiviral Prediction
Antiviral Yes
Prediction 0.852187
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