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

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Chemoinformaics analysis of Pterostilbene


Physiochemical Properties
Molecular Weight 256.301 nRot 4
Heavy Atom Molecular Weight 240.173 nRig 13
Exact Molecular Weight 256.11 nRing 2
Solubility: LogS -4.012 nHRing 0
Solubility: LogP 3.831 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 39.7947
nHD 1 BPOL 19.5233
Medicinal Chemistry Properties
QED 0.85
Synth 1.887
Natural Product Likeliness 0.376
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.947
Pgp-sub 0.004
HIA 0.01
CACO-2 -4.929
Distribution
MDCK 0.0000156
BBB 0.247
PPB 0.991932
VDSS 1.051
Metabolism
FU 0.0108691
CYP1A2-inh 0.973
CYP1A2-sub 0.944
CYP2c19-inh 0.808
CYP2c19-sub 0.608
CYP2c9-inh 0.264
CYP2c9-sub 0.954
CYP2d6-inh 0.606
CYP2d6-sub 0.949
CYP3a4-inh 0.865
CYP3a4-sub 0.484
Excretion
CL 11.281
T12 0.864
Toxicity
hERG 0.443
Ames 0.608
ROA 0.028
SkinSen 0.96
Carcinogencity 0.185
EI 0.961
Respiratory 0.624
NR-Aromatase 0.046
Antiviral Prediction
Antiviral No
Prediction 0.756223
OSADHI

A database of all the medicinal plants having PAN India presence.
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