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

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Chemoinformaics analysis of Potentillin


Physiochemical Properties
Molecular Weight 936.649 nRot 2
Heavy Atom Molecular Weight 908.425 nRig 56
Exact Molecular Weight 936.087 nRing 8
Solubility: LogS -3.659 nHRing 3
Solubility: LogP 2.076 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 67 No. of Aromatic Carbocycles 5
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 26 No. of Arom Bond 30
nHA 26 APOL 107.992
nHD 15 BPOL 42.8458
Medicinal Chemistry Properties
QED 0.068
Synth 5.741
Natural Product Likeliness 0.898
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.145
Pgp-sub 0
HIA 1
CACO-2 -7.235
Distribution
MDCK 0.00000519
BBB 0
PPB 0.886423
VDSS 0.256
Metabolism
FU 0.564167
CYP1A2-inh 0.13
CYP1A2-sub 0.002
CYP2c19-inh 0.007
CYP2c19-sub 0.014
CYP2c9-inh 0.255
CYP2c9-sub 0.011
CYP2d6-inh 0
CYP2d6-sub 0.049
CYP3a4-inh 0.004
CYP3a4-sub 0.002
Excretion
CL 12.077
T12 0.967
Toxicity
hERG 0.037
Ames 0.09
ROA 0
SkinSen 0.959
Carcinogencity 0.008
EI 0.942
Respiratory 0.001
NR-Aromatase 0.223
Antiviral Prediction
Antiviral Yes
Prediction 0.6683
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