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

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Chemoinformaics analysis of 4-Methyltricosane


Physiochemical Properties
Molecular Weight 338.664 nRot 20
Heavy Atom Molecular Weight 288.264 nRig 0
Exact Molecular Weight 338.391 nRing 0
Solubility: LogS -7.671 nHRing 0
Solubility: LogP 11.299 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 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 73.4196
nHD 0 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.194
Synth 2.168
Natural Product Likeliness 0.477
NR-PPAR-gamma 0.028
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.047
Distribution
MDCK 0.00000489
BBB 0.021
PPB 0.990442
VDSS 4.47
Metabolism
FU 0.0117144
CYP1A2-inh 0.071
CYP1A2-sub 0.15
CYP2c19-inh 0.164
CYP2c19-sub 0.063
CYP2c9-inh 0.051
CYP2c9-sub 0.963
CYP2d6-inh 0.078
CYP2d6-sub 0.024
CYP3a4-inh 0.167
CYP3a4-sub 0.025
Excretion
CL 4.611
T12 0.014
Toxicity
hERG 0.311
Ames 0.007
ROA 0.015
SkinSen 0.97
Carcinogencity 0.019
EI 0.926
Respiratory 0.25
NR-Aromatase 0.051
Antiviral Prediction
Antiviral No
Prediction 0.773581
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A database of all the medicinal plants having PAN India presence.
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