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

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Chemoinformaics analysis of CEROTINIC-ACID


Physiochemical Properties
Molecular Weight 396.7 nRot 24
Heavy Atom Molecular Weight 344.284 nRig 1
Exact Molecular Weight 396.397 nRing 0
Solubility: LogS -6.91 nHRing 0
Solubility: LogP 10.758 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 79.6972
nHD 1 BPOL 53.0348
Medicinal Chemistry Properties
QED 0.165
Synth 1.676
Natural Product Likeliness 0.248
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.235
Distribution
MDCK 0.00000779
BBB 0.005
PPB 0.988685
VDSS 1.911
Metabolism
FU 0.00607406
CYP1A2-inh 0.076
CYP1A2-sub 0.145
CYP2c19-inh 0.18
CYP2c19-sub 0.051
CYP2c9-inh 0.037
CYP2c9-sub 0.996
CYP2d6-inh 0.037
CYP2d6-sub 0.022
CYP3a4-inh 0.074
CYP3a4-sub 0.006
Excretion
CL 2.844
T12 0.156
Toxicity
hERG 0.264
Ames 0.005
ROA 0.01
SkinSen 0.962
Carcinogencity 0.026
EI 0.916
Respiratory 0.788
NR-Aromatase 0.108
Antiviral Prediction
Antiviral No
Prediction 0.591397
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
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