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

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Chemoinformaics analysis of Ceanothic-Acid


Physiochemical Properties
Molecular Weight 486.693 nRot 3
Heavy Atom Molecular Weight 440.325 nRig 27
Exact Molecular Weight 486.335 nRing 5
Solubility: LogS -3.965 nHRing 0
Solubility: LogP 4.673 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 84.7825
nHD 3 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.425
Synth 4.978
Natural Product Likeliness 2.84
NR-PPAR-gamma 0.799
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.053
CACO-2 -5.623
Distribution
MDCK 0.0000188
BBB 0.977
PPB 0.944135
VDSS 0.478
Metabolism
FU 0.0391121
CYP1A2-inh 0.003
CYP1A2-sub 0.487
CYP2c19-inh 0.004
CYP2c19-sub 0.893
CYP2c9-inh 0.073
CYP2c9-sub 0.678
CYP2d6-inh 0.001
CYP2d6-sub 0.148
CYP3a4-inh 0.014
CYP3a4-sub 0.067
Excretion
CL 1.433
T12 0.033
Toxicity
hERG 0.005
Ames 0.004
ROA 0.286
SkinSen 0.015
Carcinogencity 0.011
EI 0.016
Respiratory 0.91
NR-Aromatase 0.148
Antiviral Prediction
Antiviral Yes
Prediction 0.631506
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A database of all the medicinal plants having PAN India presence.
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