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

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Chemoinformaics analysis of Platyphylloside


Physiochemical Properties
Molecular Weight 476.522 nRot 11
Heavy Atom Molecular Weight 444.266 nRig 19
Exact Molecular Weight 476.205 nRing 3
Solubility: LogS -1.727 nHRing 1
Solubility: LogP -0.053 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 70.3054
nHD 6 BPOL 36.4426
Medicinal Chemistry Properties
QED 0.276
Synth 3.912
Natural Product Likeliness 1.646
NR-PPAR-gamma 0.577
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.295
HIA 0.977
CACO-2 -5.689
Distribution
MDCK 0.0000121
BBB 0.272
PPB 0.749383
VDSS 0.632
Metabolism
FU 0.209183
CYP1A2-inh 0.015
CYP1A2-sub 0.04
CYP2c19-inh 0.039
CYP2c19-sub 0.128
CYP2c9-inh 0.012
CYP2c9-sub 0.906
CYP2d6-inh 0.029
CYP2d6-sub 0.846
CYP3a4-inh 0.013
CYP3a4-sub 0.103
Excretion
CL 5.238
T12 0.788
Toxicity
hERG 0.121
Ames 0.476
ROA 0.537
SkinSen 0.061
Carcinogencity 0.228
EI 0.009
Respiratory 0.022
NR-Aromatase 0.633
Antiviral Prediction
Antiviral Yes
Prediction 0.906019
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