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

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Chemoinformaics analysis of 4-Methyldecane


Physiochemical Properties
Molecular Weight 156.313 nRot 7
Heavy Atom Molecular Weight 132.121 nRig 16
Exact Molecular Weight 156.188 nRing 0
Solubility: LogS -2.763 nHRing 0
Solubility: LogP 2.853 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 34.373
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.75
Synth 3.417
Natural Product Likeliness 0.534
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.311
HIA 0.023
CACO-2 -4.678
Distribution
MDCK 0.0000264
BBB 0.96
PPB 0.588069
VDSS 7.755
Metabolism
FU 0.331398
CYP1A2-inh 0.074
CYP1A2-sub 0.111
CYP2c19-inh 0.05
CYP2c19-sub 0.794
CYP2c9-inh 0.027
CYP2c9-sub 0.134
CYP2d6-inh 0.973
CYP2d6-sub 0.842
CYP3a4-inh 0.03
CYP3a4-sub 0.6
Excretion
CL 13.256
T12 0.631
Toxicity
hERG 0.855
Ames 0.007
ROA 0.068
SkinSen 0.694
Carcinogencity 0.11
EI 0.022
Respiratory 0.733
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.758972
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A database of all the medicinal plants having PAN India presence.
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