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

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Chemoinformaics analysis of Pteroside P


Physiochemical Properties
Molecular Weight 396.436 nRot 6
Heavy Atom Molecular Weight 368.212 nRig 17
Exact Molecular Weight 396.178 nRing 3
Solubility: LogS -2.296 nHRing 1
Solubility: LogP 0.439 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 8 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 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 58.4862
nHD 5 BPOL 32.4298
Medicinal Chemistry Properties
QED 0.402
Synth 4.532
Natural Product Likeliness 2.207
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.216
HIA 0.926
CACO-2 -5.365
Distribution
MDCK 0.0000155
BBB 0.28
PPB 0.577577
VDSS 1.184
Metabolism
FU 0.280537
CYP1A2-inh 0.016
CYP1A2-sub 0.072
CYP2c19-inh 0.013
CYP2c19-sub 0.726
CYP2c9-inh 0.001
CYP2c9-sub 0.139
CYP2d6-inh 0.002
CYP2d6-sub 0.128
CYP3a4-inh 0.006
CYP3a4-sub 0.073
Excretion
CL 1.644
T12 0.723
Toxicity
hERG 0.03
Ames 0.175
ROA 0.02
SkinSen 0.074
Carcinogencity 0.016
EI 0.03
Respiratory 0.042
NR-Aromatase 0.447
Antiviral Prediction
Antiviral Yes
Prediction 0.549287
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