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

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Chemoinformaics analysis of Octacosane


Physiochemical Properties
Molecular Weight 394.772 nRot 25
Heavy Atom Molecular Weight 336.308 nRig 16
Exact Molecular Weight 394.454 nRing 0
Solubility: LogS -5.782 nHRing 0
Solubility: LogP 4.008 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 85.434
nHD 0 BPOL 58.186
Medicinal Chemistry Properties
QED 0.603
Synth 3.584
Natural Product Likeliness 0.566
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.479
HIA 0.004
CACO-2 -4.979
Distribution
MDCK 0.000031
BBB 0.02
PPB 0.869148
VDSS 2.023
Metabolism
FU 0.0824173
CYP1A2-inh 0.023
CYP1A2-sub 0.987
CYP2c19-inh 0.56
CYP2c19-sub 0.973
CYP2c9-inh 0.284
CYP2c9-sub 0.806
CYP2d6-inh 0.004
CYP2d6-sub 0.931
CYP3a4-inh 0.819
CYP3a4-sub 0.939
Excretion
CL 8.115
T12 0.274
Toxicity
hERG 0.047
Ames 0.067
ROA 0.642
SkinSen 0.037
Carcinogencity 0.025
EI 0.016
Respiratory 0.198
NR-Aromatase 0.763
Antiviral Prediction
Antiviral No
Prediction 0.7083
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