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

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Chemoinformaics analysis of PODODACRIC ACID


Physiochemical Properties
Molecular Weight 348.439 nRot 4
Heavy Atom Molecular Weight 320.215 nRig 17
Exact Molecular Weight 348.194 nRing 3
Solubility: LogS -3.18 nHRing 0
Solubility: LogP 2.01 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 56.0802
nHD 4 BPOL 28.9578
Medicinal Chemistry Properties
QED 0.67
Synth 3.92
Natural Product Likeliness 2.327
NR-PPAR-gamma 0.572
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.006
HIA 0.294
CACO-2 -5.013
Distribution
MDCK 0.00000937
BBB 0.27
PPB 0.562688
VDSS 0.374
Metabolism
FU 0.353036
CYP1A2-inh 0.044
CYP1A2-sub 0.764
CYP2c19-inh 0.011
CYP2c19-sub 0.574
CYP2c9-inh 0.016
CYP2c9-sub 0.088
CYP2d6-inh 0.021
CYP2d6-sub 0.182
CYP3a4-inh 0.045
CYP3a4-sub 0.172
Excretion
CL 1.507
T12 0.644
Toxicity
hERG 0.008
Ames 0.044
ROA 0.196
SkinSen 0.896
Carcinogencity 0.055
EI 0.243
Respiratory 0.101
NR-Aromatase 0.786
Antiviral Prediction
Antiviral No
Prediction 0.568731
OSADHI

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