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

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Chemoinformaics analysis of Eicosane


Physiochemical Properties
Molecular Weight 282.556 nRot 17
Heavy Atom Molecular Weight 240.22 nRig 0
Exact Molecular Weight 282.329 nRing 0
Solubility: LogS -7.402 nHRing 0
Solubility: LogP 10.033 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 0.237
Synth 1.063
Natural Product Likeliness 0.122
NR-PPAR-gamma 0.069
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.98
Distribution
MDCK 0.00000621
BBB 0.037
PPB 0.983996
VDSS 4.304
Metabolism
FU 0.0131928
CYP1A2-inh 0.115
CYP1A2-sub 0.167
CYP2c19-inh 0.256
CYP2c19-sub 0.063
CYP2c9-inh 0.06
CYP2c9-sub 0.959
CYP2d6-inh 0.241
CYP2d6-sub 0.039
CYP3a4-inh 0.178
CYP3a4-sub 0.03
Excretion
CL 4.47
T12 0.033
Toxicity
hERG 0.3
Ames 0.007
ROA 0.025
SkinSen 0.963
Carcinogencity 0.027
EI 0.932
Respiratory 0.412
NR-Aromatase 0.076
Antiviral Prediction
Antiviral No
Prediction 0.572323
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