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

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Chemoinformaics analysis of 2-Methyltridecane


Physiochemical Properties
Molecular Weight 198.394 nRot 10
Heavy Atom Molecular Weight 168.154 nRig 21
Exact Molecular Weight 198.235 nRing 0
Solubility: LogS -7.098 nHRing 0
Solubility: LogP 7.231 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 43.3838
nHD 0 BPOL 30.0962
Medicinal Chemistry Properties
QED 0.457
Synth 4.733
Natural Product Likeliness 2.85
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.009
Pgp-sub 0
HIA 0.011
CACO-2 -4.615
Distribution
MDCK 0.000008
BBB 0.883
PPB 0.989631
VDSS 1.585
Metabolism
FU 0.0114836
CYP1A2-inh 0.048
CYP1A2-sub 0.599
CYP2c19-inh 0.076
CYP2c19-sub 0.927
CYP2c9-inh 0.126
CYP2c9-sub 0.105
CYP2d6-inh 0.038
CYP2d6-sub 0.64
CYP3a4-inh 0.469
CYP3a4-sub 0.736
Excretion
CL 16.356
T12 0.01
Toxicity
hERG 0.004
Ames 0.016
ROA 0.052
SkinSen 0.015
Carcinogencity 0.028
EI 0.015
Respiratory 0.595
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.737477
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A database of all the medicinal plants having PAN India presence.
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