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

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Chemoinformaics analysis of Pteroside D


Physiochemical Properties
Molecular Weight 410.463 nRot 5
Heavy Atom Molecular Weight 380.223 nRig 17
Exact Molecular Weight 410.194 nRing 3
Solubility: LogS -2.046 nHRing 1
Solubility: LogP 0.743 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 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 61.4898
nHD 5 BPOL 34.4362
Medicinal Chemistry Properties
QED 0.455
Synth 4.408
Natural Product Likeliness 2.363
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.176
Pgp-sub 0.962
HIA 0.823
CACO-2 -5.242
Distribution
MDCK 0.00000863
BBB 0.181
PPB 0.714296
VDSS 1.401
Metabolism
FU 0.212586
CYP1A2-inh 0.025
CYP1A2-sub 0.108
CYP2c19-inh 0.014
CYP2c19-sub 0.591
CYP2c9-inh 0.001
CYP2c9-sub 0.086
CYP2d6-inh 0.005
CYP2d6-sub 0.153
CYP3a4-inh 0.007
CYP3a4-sub 0.111
Excretion
CL 1.871
T12 0.498
Toxicity
hERG 0.029
Ames 0.559
ROA 0.074
SkinSen 0.167
Carcinogencity 0.035
EI 0.013
Respiratory 0.074
NR-Aromatase 0.662
Antiviral Prediction
Antiviral Yes
Prediction 0.668269
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