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

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Chemoinformaics analysis of 1,3-Dithiane


Physiochemical Properties
Molecular Weight 120.242 nRot 0
Heavy Atom Molecular Weight 112.178 nRig 6
Exact Molecular Weight 120.007 nRing 1
Solubility: LogS -1.672 nHRing 1
Solubility: LogP 1.79 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 1
No. of Carbon atom 4 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 17.8143
nHD 0 BPOL 12.9457
Medicinal Chemistry Properties
QED 0.478
Synth 3.877
Natural Product Likeliness -0.635
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.082
Pgp-sub 0.003
HIA 0.006
CACO-2 -5.19
Distribution
MDCK 0.0000126
BBB 0.912
PPB 0.578787
VDSS 1.254
Metabolism
FU 0.364985
CYP1A2-inh 0.957
CYP1A2-sub 0.76
CYP2c19-inh 0.248
CYP2c19-sub 0.801
CYP2c9-inh 0.05
CYP2c9-sub 0.762
CYP2d6-inh 0.054
CYP2d6-sub 0.884
CYP3a4-inh 0.044
CYP3a4-sub 0.485
Excretion
CL 11.319
T12 0.896
Toxicity
hERG 0.019
Ames 0.9
ROA 0.071
SkinSen 0.948
Carcinogencity 0.215
EI 0.995
Respiratory 0.226
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.949861
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