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

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Chemoinformaics analysis of Pachyrrhizin


Physiochemical Properties
Molecular Weight 336.299 nRot 2
Heavy Atom Molecular Weight 324.203 nRig 26
Exact Molecular Weight 336.063 nRing 5
Solubility: LogS -6.86 nHRing 3
Solubility: LogP 3.879 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 6 No. of Arom Bond 21
nHA 6 APOL 44.5435
nHD 0 BPOL 21.5865
Medicinal Chemistry Properties
QED 0.516
Synth 2.579
Natural Product Likeliness 0.733
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.167
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.846
Distribution
MDCK 0.0000691
BBB 0.02
PPB 0.947641
VDSS 0.536
Metabolism
FU 0.0537602
CYP1A2-inh 0.984
CYP1A2-sub 0.476
CYP2c19-inh 0.971
CYP2c19-sub 0.072
CYP2c9-inh 0.815
CYP2c9-sub 0.929
CYP2d6-inh 0.924
CYP2d6-sub 0.924
CYP3a4-inh 0.937
CYP3a4-sub 0.154
Excretion
CL 11.336
T12 0.25
Toxicity
hERG 0.163
Ames 0.06
ROA 0.16
SkinSen 0.153
Carcinogencity 0.915
EI 0.308
Respiratory 0.43
NR-Aromatase 0.514
Antiviral Prediction
Antiviral Yes
Prediction 0.680421
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