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

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Chemoinformaics analysis of Heptacosanoic acid


Physiochemical Properties
Molecular Weight 410.727 nRot 25
Heavy Atom Molecular Weight 356.295 nRig 51
Exact Molecular Weight 410.412 nRing 0
Solubility: LogS -4.104 nHRing 0
Solubility: LogP 3.847 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 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 82.7008
nHD 1 BPOL 55.0412
Medicinal Chemistry Properties
QED 0.135
Synth 7.543
Natural Product Likeliness 1.572
NR-PPAR-gamma 0.079
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.99
Pgp-sub 0.963
HIA 0.942
CACO-2 -5.315
Distribution
MDCK 0.0000346
BBB 0.225
PPB 0.823881
VDSS 2.61
Metabolism
FU 0.156594
CYP1A2-inh 0.001
CYP1A2-sub 0.958
CYP2c19-inh 0.037
CYP2c19-sub 0.966
CYP2c9-inh 0.068
CYP2c9-sub 0.185
CYP2d6-inh 0.923
CYP2d6-sub 0.892
CYP3a4-inh 0.939
CYP3a4-sub 0.943
Excretion
CL 3.221
T12 0.001
Toxicity
hERG 0.579
Ames 0.017
ROA 0.998
SkinSen 0.005
Carcinogencity 0.932
EI 0.005
Respiratory 0.971
NR-Aromatase 0.373
Antiviral Prediction
Antiviral No
Prediction 0.600708
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