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

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Chemoinformaics analysis of 10-Methylnonadecane


Physiochemical Properties
Molecular Weight 282.556 nRot 16
Heavy Atom Molecular Weight 240.22 nRig 9
Exact Molecular Weight 282.329 nRing 0
Solubility: LogS -5.048 nHRing 0
Solubility: LogP 4.433 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 0.699
Synth 4.339
Natural Product Likeliness 2.047
NR-PPAR-gamma 0.395
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.506
Pgp-sub 0
HIA 0.004
CACO-2 -4.601
Distribution
MDCK 0.0000191
BBB 0.75
PPB 0.917314
VDSS 1.114
Metabolism
FU 0.140444
CYP1A2-inh 0.153
CYP1A2-sub 0.425
CYP2c19-inh 0.177
CYP2c19-sub 0.93
CYP2c9-inh 0.305
CYP2c9-sub 0.704
CYP2d6-inh 0.01
CYP2d6-sub 0.662
CYP3a4-inh 0.483
CYP3a4-sub 0.31
Excretion
CL 10.711
T12 0.093
Toxicity
hERG 0.019
Ames 0.008
ROA 0.037
SkinSen 0.592
Carcinogencity 0.075
EI 0.919
Respiratory 0.794
NR-Aromatase 0.031
Antiviral Prediction
Antiviral No
Prediction 0.519769
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