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

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Chemoinformaics analysis of CROLECHINIC-ACID


Physiochemical Properties
Molecular Weight 318.457 nRot 4
Heavy Atom Molecular Weight 288.217 nRig 17
Exact Molecular Weight 318.219 nRing 3
Solubility: LogS -4.678 nHRing 1
Solubility: LogP 4.509 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 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 2 APOL 55.8098
nHD 1 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.834
Synth 4.117
Natural Product Likeliness 2.388
NR-PPAR-gamma 0.888
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0
HIA 0.006
CACO-2 -4.945
Distribution
MDCK 0.0000228
BBB 0.498
PPB 0.986896
VDSS 1.276
Metabolism
FU 0.0165128
CYP1A2-inh 0.059
CYP1A2-sub 0.331
CYP2c19-inh 0.056
CYP2c19-sub 0.783
CYP2c9-inh 0.339
CYP2c9-sub 0.864
CYP2d6-inh 0.014
CYP2d6-sub 0.737
CYP3a4-inh 0.042
CYP3a4-sub 0.113
Excretion
CL 16.366
T12 0.512
Toxicity
hERG 0.019
Ames 0.008
ROA 0.772
SkinSen 0.099
Carcinogencity 0.475
EI 0.16
Respiratory 0.965
NR-Aromatase 0.02
Antiviral Prediction
Antiviral No
Prediction 0.71899
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)
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  • Aromatic–Aromatic Interactions Database (A2ID)
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