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

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Chemoinformaics analysis of sulphur


Physiochemical Properties
Molecular Weight 426.513 nRot 3
Heavy Atom Molecular Weight 396.273 nRig 1
Exact Molecular Weight 426.215 nRing 5
Solubility: LogS -6.829 nHRing 3
Solubility: LogP 9.188 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 61 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 7 APOL 66.2938
nHD 1 BPOL 38.7242
Medicinal Chemistry Properties
QED 0.164
Synth 1.764
Natural Product Likeliness 0.603
NR-PPAR-gamma 0.377
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.112
Distribution
MDCK 0.00000732
BBB 0.075
PPB 0.982389
VDSS 4.158
Metabolism
FU 0.0107422
CYP1A2-inh 0.09
CYP1A2-sub 0.164
CYP2c19-inh 0.224
CYP2c19-sub 0.052
CYP2c9-inh 0.059
CYP2c9-sub 0.96
CYP2d6-inh 0.499
CYP2d6-sub 0.059
CYP3a4-inh 0.198
CYP3a4-sub 0.024
Excretion
CL 3.833
T12 0.052
Toxicity
hERG 0.527
Ames 0.015
ROA 0.012
SkinSen 0.983
Carcinogencity 0.055
EI 0.931
Respiratory 0.961
NR-Aromatase 0.145
Antiviral Prediction
Antiviral Yes
Prediction 0.808012
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