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

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Chemoinformaics analysis of 3-Methyldocosane


Physiochemical Properties
Molecular Weight 324.637 nRot 19
Heavy Atom Molecular Weight 276.253 nRig 0
Exact Molecular Weight 324.376 nRing 0
Solubility: LogS -7.558 nHRing 0
Solubility: LogP 10.926 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 70.4161
nHD 0 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.208
Synth 2.158
Natural Product Likeliness 0.484
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.026
Distribution
MDCK 0.00000484
BBB 0.028
PPB 0.986355
VDSS 4.326
Metabolism
FU 0.0111533
CYP1A2-inh 0.084
CYP1A2-sub 0.158
CYP2c19-inh 0.194
CYP2c19-sub 0.062
CYP2c9-inh 0.056
CYP2c9-sub 0.954
CYP2d6-inh 0.09
CYP2d6-sub 0.02
CYP3a4-inh 0.175
CYP3a4-sub 0.031
Excretion
CL 4.665
T12 0.017
Toxicity
hERG 0.301
Ames 0.007
ROA 0.018
SkinSen 0.966
Carcinogencity 0.021
EI 0.928
Respiratory 0.246
NR-Aromatase 0.043
Antiviral Prediction
Antiviral No
Prediction 0.813317
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