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

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Chemoinformaics analysis of 3-Methylnonadecane


Physiochemical Properties
Molecular Weight 282.556 nRot 16
Heavy Atom Molecular Weight 240.22 nRig 0
Exact Molecular Weight 282.329 nRing 0
Solubility: LogS -7.337 nHRing 0
Solubility: LogP 9.742 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 61.4053
nHD 0 BPOL 42.1347
Medicinal Chemistry Properties
QED 0.252
Synth 2.187
Natural Product Likeliness 0.557
NR-PPAR-gamma 0.031
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.845
Distribution
MDCK 0.00000591
BBB 0.07
PPB 0.984295
VDSS 3.977
Metabolism
FU 0.0133183
CYP1A2-inh 0.145
CYP1A2-sub 0.175
CYP2c19-inh 0.275
CYP2c19-sub 0.067
CYP2c9-inh 0.087
CYP2c9-sub 0.944
CYP2d6-inh 0.165
CYP2d6-sub 0.029
CYP3a4-inh 0.191
CYP3a4-sub 0.044
Excretion
CL 4.757
T12 0.031
Toxicity
hERG 0.24
Ames 0.007
ROA 0.023
SkinSen 0.959
Carcinogencity 0.027
EI 0.931
Respiratory 0.316
NR-Aromatase 0.026
Antiviral Prediction
Antiviral No
Prediction 0.53945
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