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

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Chemoinformaics analysis of (E) 3 - Eicosene


Physiochemical Properties
Molecular Weight 280.54 nRot 16
Heavy Atom Molecular Weight 240.22 nRig 1
Exact Molecular Weight 280.313 nRing 0
Solubility: LogS -7.261 nHRing 0
Solubility: LogP 9.51 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 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 40 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 60.0717
nHD 0 BPOL 40.1283
Medicinal Chemistry Properties
QED 0.2
Synth 1.805
Natural Product Likeliness 0.761
NR-PPAR-gamma 0.109
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.792
Distribution
MDCK 0.00000725
BBB 0.064
PPB 0.986754
VDSS 4.691
Metabolism
FU 0.0160498
CYP1A2-inh 0.201
CYP1A2-sub 0.17
CYP2c19-inh 0.314
CYP2c19-sub 0.061
CYP2c9-inh 0.101
CYP2c9-sub 0.96
CYP2d6-inh 0.265
CYP2d6-sub 0.072
CYP3a4-inh 0.232
CYP3a4-sub 0.031
Excretion
CL 4.679
T12 0.046
Toxicity
hERG 0.178
Ames 0.006
ROA 0.019
SkinSen 0.968
Carcinogencity 0.042
EI 0.934
Respiratory 0.084
NR-Aromatase 0.162
Antiviral Prediction
Antiviral No
Prediction 0.58001
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