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

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Chemoinformaics analysis of Sonchuside A


Physiochemical Properties
Molecular Weight 322.489 nRot 2
Heavy Atom Molecular Weight 288.217 nRig 16
Exact Molecular Weight 322.251 nRing 3
Solubility: LogS -3.536 nHRing 0
Solubility: LogP 3.184 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 58.477
nHD 3 BPOL 34.109
Medicinal Chemistry Properties
QED 0.684
Synth 4.869
Natural Product Likeliness 3.168
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.055
Pgp-sub 0.008
HIA 0.023
CACO-2 -4.689
Distribution
MDCK 0.0000141
BBB 0.538
PPB 0.930862
VDSS 0.935
Metabolism
FU 0.07137
CYP1A2-inh 0.013
CYP1A2-sub 0.313
CYP2c19-inh 0.018
CYP2c19-sub 0.895
CYP2c9-inh 0.075
CYP2c9-sub 0.276
CYP2d6-inh 0.006
CYP2d6-sub 0.285
CYP3a4-inh 0.227
CYP3a4-sub 0.192
Excretion
CL 15.667
T12 0.185
Toxicity
hERG 0.015
Ames 0.033
ROA 0.058
SkinSen 0.167
Carcinogencity 0.037
EI 0.013
Respiratory 0.066
NR-Aromatase 0.422
Antiviral Prediction
Antiviral Yes
Prediction 0.583517
OSADHI

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