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

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Chemoinformaics analysis of geranic-acid


Physiochemical Properties
Molecular Weight 428.701 nRot 5
Heavy Atom Molecular Weight 380.317 nRig 30
Exact Molecular Weight 428.365 nRing 5
Solubility: LogS -2.925 nHRing 0
Solubility: LogP 1.641 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 82.0401
nHD 2 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.742
Synth 7.03
Natural Product Likeliness 1.526
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.024
HIA 0.009
CACO-2 -4.976
Distribution
MDCK 0.0000303
BBB 0.807
PPB 0.323324
VDSS 1.578
Metabolism
FU 0.636462
CYP1A2-inh 0.02
CYP1A2-sub 0.784
CYP2c19-inh 0.029
CYP2c19-sub 0.956
CYP2c9-inh 0.027
CYP2c9-sub 0.159
CYP2d6-inh 0.044
CYP2d6-sub 0.604
CYP3a4-inh 0.195
CYP3a4-sub 0.925
Excretion
CL 7.315
T12 0.06
Toxicity
hERG 0.018
Ames 0.015
ROA 0.996
SkinSen 0.032
Carcinogencity 0.899
EI 0.011
Respiratory 0.972
NR-Aromatase 0.068
Antiviral Prediction
Antiviral No
Prediction 0.596421
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