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

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Chemoinformaics analysis of Dodeca methyl


Physiochemical Properties
Molecular Weight 486.622 nRot 4
Heavy Atom Molecular Weight 464.446 nRig 34
Exact Molecular Weight 486.118 nRing 7
Solubility: LogS -8.214 nHRing 4
Solubility: LogP 6.878 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 4
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 24
No. of Oxygen atom 2 No. of Arom Bond 26
nHA 8 APOL 69.8934
nHD 0 BPOL 35.0226
Medicinal Chemistry Properties
QED 0.276
Synth 2.853
Natural Product Likeliness -1.269
NR-PPAR-gamma 0.483
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.904
Pgp-sub 0.001
HIA 0.533
CACO-2 -5.188
Distribution
MDCK 0.000011
BBB 0.262
PPB 0.979249
VDSS 0.754
Metabolism
FU 0.00919112
CYP1A2-inh 0.251
CYP1A2-sub 0.934
CYP2c19-inh 0.848
CYP2c19-sub 0.07
CYP2c9-inh 0.942
CYP2c9-sub 0.151
CYP2d6-inh 0
CYP2d6-sub 0.21
CYP3a4-inh 0.206
CYP3a4-sub 0.778
Excretion
CL 3.79
T12 0.021
Toxicity
hERG 0.235
Ames 0.354
ROA 0.629
SkinSen 0.932
Carcinogencity 0.629
EI 0.01
Respiratory 0.08
NR-Aromatase 0.967
Antiviral Prediction
Antiviral Yes
Prediction 0.712244
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