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

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Chemoinformaics analysis of DODECAN-2-ONE


Physiochemical Properties
Molecular Weight 184.323 nRot 9
Heavy Atom Molecular Weight 160.131 nRig 6
Exact Molecular Weight 184.183 nRing 0
Solubility: LogS -2.261 nHRing 0
Solubility: LogP 2.729 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 36.845
nHD 0 BPOL 24.945
Medicinal Chemistry Properties
QED 0.716
Synth 3.077
Natural Product Likeliness -0.888
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.01
CACO-2 -4.507
Distribution
MDCK 0.0000288
BBB 0.919
PPB 0.74438
VDSS 1.168
Metabolism
FU 0.130492
CYP1A2-inh 0.94
CYP1A2-sub 0.953
CYP2c19-inh 0.086
CYP2c19-sub 0.917
CYP2c9-inh 0.045
CYP2c9-sub 0.611
CYP2d6-inh 0.015
CYP2d6-sub 0.752
CYP3a4-inh 0.097
CYP3a4-sub 0.648
Excretion
CL 8.499
T12 0.417
Toxicity
hERG 0.027
Ames 0.009
ROA 0.703
SkinSen 0.361
Carcinogencity 0.566
EI 0.405
Respiratory 0.834
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.518033
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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