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

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Chemoinformaics analysis of 1-Decane


Physiochemical Properties
Molecular Weight 230.355 nRot 2
Heavy Atom Molecular Weight 208.179 nRig 17
Exact Molecular Weight 230.178 nRing 3
Solubility: LogS -1.378 nHRing 2
Solubility: LogP 1.95 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 41.9194
nHD 1 BPOL 24.3506
Medicinal Chemistry Properties
QED 0.839
Synth 3.472
Natural Product Likeliness -0.543
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.972
HIA 0.018
CACO-2 -4.81
Distribution
MDCK 0.00000488
BBB 0.964
PPB 0.503519
VDSS 2.149
Metabolism
FU 0.435101
CYP1A2-inh 0.029
CYP1A2-sub 0.071
CYP2c19-inh 0.034
CYP2c19-sub 0.928
CYP2c9-inh 0.001
CYP2c9-sub 0.068
CYP2d6-inh 0.988
CYP2d6-sub 0.772
CYP3a4-inh 0.013
CYP3a4-sub 0.602
Excretion
CL 14.545
T12 0.512
Toxicity
hERG 0.834
Ames 0.097
ROA 0.262
SkinSen 0.926
Carcinogencity 0.083
EI 0.014
Respiratory 0.929
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.807968
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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