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

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Chemoinformaics analysis of Dalpatein


Physiochemical Properties
Molecular Weight 342.303 nRot 3
Heavy Atom Molecular Weight 328.191 nRig 22
Exact Molecular Weight 342.074 nRing 4
Solubility: LogS -4.465 nHRing 2
Solubility: LogP 2.969 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 45.0091
nHD 1 BPOL 23.5929
Medicinal Chemistry Properties
QED 0.783
Synth 2.455
Natural Product Likeliness 1.011
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.028
Pgp-sub 0.013
HIA 0.003
CACO-2 -4.907
Distribution
MDCK 0.0000453
BBB 0.055
PPB 0.907725
VDSS 0.544
Metabolism
FU 0.086103
CYP1A2-inh 0.92
CYP1A2-sub 0.83
CYP2c19-inh 0.943
CYP2c19-sub 0.09
CYP2c9-inh 0.693
CYP2c9-sub 0.903
CYP2d6-inh 0.941
CYP2d6-sub 0.914
CYP3a4-inh 0.917
CYP3a4-sub 0.209
Excretion
CL 11.605
T12 0.5
Toxicity
hERG 0.036
Ames 0.074
ROA 0.143
SkinSen 0.425
Carcinogencity 0.762
EI 0.418
Respiratory 0.517
NR-Aromatase 0.564
Antiviral Prediction
Antiviral Yes
Prediction 0.807762
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A database of all the medicinal plants having PAN India presence.
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