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

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Chemoinformaics analysis of 2-Methylheptacosane


Physiochemical Properties
Molecular Weight 394.772 nRot 24
Heavy Atom Molecular Weight 336.308 nRig 0
Exact Molecular Weight 394.454 nRing 0
Solubility: LogS -7.956 nHRing 0
Solubility: LogP 12.951 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 0.143
Synth 1.567
Natural Product Likeliness 0.238
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.304
Distribution
MDCK 0.00000343
BBB 0.006
PPB 1.00262
VDSS 5.093
Metabolism
FU 0.00876555
CYP1A2-inh 0.032
CYP1A2-sub 0.13
CYP2c19-inh 0.112
CYP2c19-sub 0.057
CYP2c9-inh 0.025
CYP2c9-sub 0.984
CYP2d6-inh 0.019
CYP2d6-sub 0.008
CYP3a4-inh 0.126
CYP3a4-sub 0.018
Excretion
CL 4.388
T12 0.007
Toxicity
hERG 0.394
Ames 0.008
ROA 0.011
SkinSen 0.975
Carcinogencity 0.015
EI 0.926
Respiratory 0.168
NR-Aromatase 0.059
Antiviral Prediction
Antiviral No
Prediction 0.6953
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