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

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Chemoinformaics analysis of BENZYL TRISULFIDE


Physiochemical Properties
Molecular Weight 278.467 nRot 6
Heavy Atom Molecular Weight 264.355 nRig 12
Exact Molecular Weight 278.026 nRing 2
Solubility: LogS -5.456 nHRing 0
Solubility: LogP 4.002 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 3 APOL 41.4151
nHD 0 BPOL 16.5049
Medicinal Chemistry Properties
QED 0.512
Synth 2.08
Natural Product Likeliness 0.125
NR-PPAR-gamma 0.158
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0
HIA 0.02
CACO-2 -4.507
Distribution
MDCK 0.0000123
BBB 0.812
PPB 0.938984
VDSS 1.815
Metabolism
FU 0.0337944
CYP1A2-inh 0.761
CYP1A2-sub 0.665
CYP2c19-inh 0.983
CYP2c19-sub 0.07
CYP2c9-inh 0.965
CYP2c9-sub 0.269
CYP2d6-inh 0.13
CYP2d6-sub 0.415
CYP3a4-inh 0.619
CYP3a4-sub 0.714
Excretion
CL 12.867
T12 0.288
Toxicity
hERG 0.312
Ames 0.788
ROA 0.019
SkinSen 0.965
Carcinogencity 0.172
EI 0.99
Respiratory 0.972
NR-Aromatase 0.087
Antiviral Prediction
Antiviral No
Prediction 0.666937
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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