Chemoinformaics analysis of TRANS-DIPROPENYL DISULFIDE


Molecular Weight 146.28 nRot 3
Heavy Atom Molecular Weight 136.2 nRig 2
Exact Molecular Weight 146.022 nRing 0
Solubility: LogS -2.496 nHRing 0
Solubility: LogP 3.247 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 22.4879
nHD 0 BPOL 12.4921
QED 0.442
Synth 4.687
Natural Product Likeliness 1.335
NR-PPAR-gamma 0.669
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -4.426
MDCK 0.0000132
BBB 0.869
PPB 0.608099
VDSS 2.256
FU 0.368452
CYP1A2-inh 0.984
CYP1A2-sub 0.44
CYP2c19-inh 0.929
CYP2c19-sub 0.657
CYP2c9-inh 0.467
CYP2c9-sub 0.848
CYP2d6-inh 0.663
CYP2d6-sub 0.645
CYP3a4-inh 0.195
CYP3a4-sub 0.199
CL 12.53
T12 0.582
hERG 0.003
Ames 0.911
ROA 0.309
SkinSen 0.962
Carcinogencity 0.052
EI 0.995
Respiratory 0.984
NR-Aromatase 0.525
Antiviral No
Prediction 0.945276