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

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Chemoinformaics analysis of PROCYANIDIN-D-1


Physiochemical Properties
Molecular Weight 1155.04 nRot 7
Heavy Atom Molecular Weight 1104.64 nRig 68
Exact Molecular Weight 1154.27 nRing 12
Solubility: LogS -3.96 nHRing 4
Solubility: LogP 3.08 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 134 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 84 No. of Aromatic Carbocycles 8
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 60 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 48
No. of Oxygen atom 24 No. of Arom Bond 48
nHA 24 APOL 152.788
nHD 20 BPOL 57.1044
Medicinal Chemistry Properties
QED 0.083
Synth 6.127
Natural Product Likeliness 0.99
NR-PPAR-gamma 0.726
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.029
Pgp-sub 0
HIA 1
CACO-2 -7.252
Distribution
MDCK 0.00000124
BBB 0
PPB 0.806399
VDSS 0.021
Metabolism
FU 0.244041
CYP1A2-inh 0
CYP1A2-sub 0.099
CYP2c19-inh 0.009
CYP2c19-sub 0.028
CYP2c9-inh 0.084
CYP2c9-sub 0.97
CYP2d6-inh 0
CYP2d6-sub 0.15
CYP3a4-inh 0.003
CYP3a4-sub 0.901
Excretion
CL 10.736
T12 0.214
Toxicity
hERG 0.002
Ames 0.092
ROA 0.941
SkinSen 0.971
Carcinogencity 0.004
EI 0.937
Respiratory 0.001
NR-Aromatase 0.352
Antiviral Prediction
Antiviral Yes
Prediction 0.745708
OSADHI

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