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

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Chemoinformaics analysis of GANOLUCIDIC-ACID-C


Physiochemical Properties
Molecular Weight 518.691 nRot 7
Heavy Atom Molecular Weight 472.323 nRig 23
Exact Molecular Weight 518.324 nRing 4
Solubility: LogS -4.373 nHRing 0
Solubility: LogP 2.091 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 86.3865
nHD 4 BPOL 48.7515
Medicinal Chemistry Properties
QED 0.401
Synth 5.176
Natural Product Likeliness 3.049
NR-PPAR-gamma 0.945
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.489
Pgp-sub 0.039
HIA 0.682
CACO-2 -5.357
Distribution
MDCK 0.0000155
BBB 0.937
PPB 0.831063
VDSS 0.413
Metabolism
FU 0.115971
CYP1A2-inh 0.001
CYP1A2-sub 0.155
CYP2c19-inh 0.004
CYP2c19-sub 0.88
CYP2c9-inh 0.012
CYP2c9-sub 0.33
CYP2d6-inh 0
CYP2d6-sub 0.154
CYP3a4-inh 0.038
CYP3a4-sub 0.171
Excretion
CL 10.324
T12 0.649
Toxicity
hERG 0.007
Ames 0.013
ROA 0.139
SkinSen 0.02
Carcinogencity 0.03
EI 0.006
Respiratory 0.695
NR-Aromatase 0.792
Antiviral Prediction
Antiviral Yes
Prediction 0.67235
OSADHI

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