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

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Chemoinformaics analysis of Ceroplastic acid


Physiochemical Properties
Molecular Weight 522.943 nRot 33
Heavy Atom Molecular Weight 452.383 nRig 1
Exact Molecular Weight 522.538 nRing 0
Solubility: LogS -7.534 nHRing 0
Solubility: LogP 14.268 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 107 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 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 106.73
nHD 1 BPOL 71.0925
Medicinal Chemistry Properties
QED 0.087
Synth 1.766
Natural Product Likeliness 0.187
NR-PPAR-gamma 0.828
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -5.339
Distribution
MDCK 0.00000157
BBB 0.001
PPB 1.02928
VDSS 3.49
Metabolism
FU 0.00320827
CYP1A2-inh 0.025
CYP1A2-sub 0.108
CYP2c19-inh 0.09
CYP2c19-sub 0.043
CYP2c9-inh 0.009
CYP2c9-sub 0.998
CYP2d6-inh 0.02
CYP2d6-sub 0.008
CYP3a4-inh 0.062
CYP3a4-sub 0.002
Excretion
CL 2.859
T12 0.032
Toxicity
hERG 0.583
Ames 0.005
ROA 0.004
SkinSen 0.98
Carcinogencity 0.014
EI 0.906
Respiratory 0.485
NR-Aromatase 0.069
Antiviral Prediction
Antiviral No
Prediction 0.593134
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