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

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Chemoinformaics analysis of CEDROLIC ACID


Physiochemical Properties
Molecular Weight 252.354 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 14
Exact Molecular Weight 252.173 nRing 3
Solubility: LogS -2.931 nHRing 0
Solubility: LogP 2.05 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 43.459
nHD 2 BPOL 24.945
Medicinal Chemistry Properties
QED 0.754
Synth 5.675
Natural Product Likeliness 2.564
NR-PPAR-gamma 0.051
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0
HIA 0.01
CACO-2 -5.11
Distribution
MDCK 0.0000277
BBB 0.916
PPB 0.830097
VDSS 0.502
Metabolism
FU 0.247826
CYP1A2-inh 0.016
CYP1A2-sub 0.709
CYP2c19-inh 0.013
CYP2c19-sub 0.822
CYP2c9-inh 0.028
CYP2c9-sub 0.33
CYP2d6-inh 0.005
CYP2d6-sub 0.174
CYP3a4-inh 0.082
CYP3a4-sub 0.118
Excretion
CL 4.163
T12 0.536
Toxicity
hERG 0.004
Ames 0.011
ROA 0.089
SkinSen 0.042
Carcinogencity 0.074
EI 0.714
Respiratory 0.637
NR-Aromatase 0.021
Antiviral Prediction
Antiviral Yes
Prediction 0.873576
OSADHI

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

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