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

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Chemoinformaics analysis of 11-Tricosene


Physiochemical Properties
Molecular Weight 322.621 nRot 19
Heavy Atom Molecular Weight 276.253 nRig 28
Exact Molecular Weight 322.36 nRing 0
Solubility: LogS -5.889 nHRing 0
Solubility: LogP 7.028 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 69.0825
nHD 0 BPOL 46.1475
Medicinal Chemistry Properties
QED 0.255
Synth 5.065
Natural Product Likeliness 2.141
NR-PPAR-gamma 0.114
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.896
Distribution
MDCK 0.000012
BBB 0.721
PPB 0.997527
VDSS 1.723
Metabolism
FU 0.00770584
CYP1A2-inh 0.014
CYP1A2-sub 0.349
CYP2c19-inh 0.09
CYP2c19-sub 0.914
CYP2c9-inh 0.084
CYP2c9-sub 0.897
CYP2d6-inh 0
CYP2d6-sub 0.152
CYP3a4-inh 0.251
CYP3a4-sub 0.83
Excretion
CL 17.04
T12 0.014
Toxicity
hERG 0.014
Ames 0.025
ROA 0.92
SkinSen 0.041
Carcinogencity 0.017
EI 0.019
Respiratory 0.822
NR-Aromatase 0.108
Antiviral Prediction
Antiviral No
Prediction 0.773797
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