Chemoinformaics analysis of Disulfide, 1-methylpropyl propyl


Molecular Weight 164.339 nRot 5
Heavy Atom Molecular Weight 148.211 nRig 0
Exact Molecular Weight 164.069 nRing 0
Solubility: LogS -4.053 nHRing 0
Solubility: LogP 3.694 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 28.1587
nHD 0 BPOL 18.5113
QED 0.45
Synth 3.663
Natural Product Likeliness 1.021
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.152
MDCK 0.0000197
BBB 0.898
PPB 0.854699
VDSS 1.528
FU 0.160567
CYP1A2-inh 0.922
CYP1A2-sub 0.914
CYP2c19-inh 0.535
CYP2c19-sub 0.908
CYP2c9-inh 0.213
CYP2c9-sub 0.792
CYP2d6-inh 0.013
CYP2d6-sub 0.86
CYP3a4-inh 0.022
CYP3a4-sub 0.221
CL 13.622
T12 0.315
hERG 0.021
Ames 0.049
ROA 0.072
SkinSen 0.813
Carcinogencity 0.399
EI 0.993
Respiratory 0.589
NR-Aromatase 0.006
Antiviral No
Prediction 0.951664