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

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Chemoinformaics analysis of PROCYANIDIN-C-1


Physiochemical Properties
Molecular Weight 866.781 nRot 5
Heavy Atom Molecular Weight 828.477 nRig 51
Exact Molecular Weight 866.206 nRing 9
Solubility: LogS -4.061 nHRing 3
Solubility: LogP 2.4 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 101 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 63 No. of Aromatic Carbocycles 6
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 45 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 18 No. of Arom Bond 36
nHA 18 APOL 114.924
nHD 15 BPOL 43.3299
Medicinal Chemistry Properties
QED 0.106
Synth 5.355
Natural Product Likeliness 1.32
NR-PPAR-gamma 0.833
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.044
Pgp-sub 0
HIA 0.998
CACO-2 -7.063
Distribution
MDCK 0.00000261
BBB 0.001
PPB 0.831254
VDSS 0.218
Metabolism
FU 0.135692
CYP1A2-inh 0.002
CYP1A2-sub 0.11
CYP2c19-inh 0.015
CYP2c19-sub 0.036
CYP2c9-inh 0.225
CYP2c9-sub 0.946
CYP2d6-inh 0
CYP2d6-sub 0.185
CYP3a4-inh 0.015
CYP3a4-sub 0.755
Excretion
CL 11.7
T12 0.376
Toxicity
hERG 0.009
Ames 0.119
ROA 0.826
SkinSen 0.964
Carcinogencity 0.011
EI 0.922
Respiratory 0.005
NR-Aromatase 0.57
Antiviral Prediction
Antiviral Yes
Prediction 0.734214
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A database of all the medicinal plants having PAN India presence.
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