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

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Chemoinformaics analysis of (s)-Cerebronic acid


Physiochemical Properties
Molecular Weight 382.629 nRot 21
Heavy Atom Molecular Weight 336.261 nRig 2
Exact Molecular Weight 382.345 nRing 0
Solubility: LogS -5.11 nHRing 0
Solubility: LogP 8.483 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 73.1585
nHD 2 BPOL 47.0155
Medicinal Chemistry Properties
QED 0.13
Synth 2.491
Natural Product Likeliness 0.627
NR-PPAR-gamma 0.952
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.25
HIA 0.03
CACO-2 -4.904
Distribution
MDCK 0.0000167
BBB 0.062
PPB 0.98468
VDSS 0.974
Metabolism
FU 0.0156276
CYP1A2-inh 0.188
CYP1A2-sub 0.17
CYP2c19-inh 0.259
CYP2c19-sub 0.048
CYP2c9-inh 0.137
CYP2c9-sub 0.979
CYP2d6-inh 0.028
CYP2d6-sub 0.049
CYP3a4-inh 0.182
CYP3a4-sub 0.016
Excretion
CL 5.252
T12 0.56
Toxicity
hERG 0.032
Ames 0.018
ROA 0.013
SkinSen 0.955
Carcinogencity 0.091
EI 0.907
Respiratory 0.901
NR-Aromatase 0.307
Antiviral Prediction
Antiviral Yes
Prediction 0.56964
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