Chemoinformaics analysis of Dihydrothiazine


Molecular Weight 101.174 nRot 0
Heavy Atom Molecular Weight 94.118 nRig 6
Exact Molecular Weight 101.03 nRing 1
Solubility: LogS 0.231 nHRing 1
Solubility: LogP 1.485 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 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 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 15.3476
nHD 1 BPOL 10.0524
QED 0.459
Synth 4.802
Natural Product Likeliness 0.283
NR-PPAR-gamma 0.487
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.015
HIA 0.006
CACO-2 -4.336
MDCK 0.00000662
BBB 0.973
PPB 0.14185
VDSS 1.384
FU 0.847136
CYP1A2-inh 0.694
CYP1A2-sub 0.504
CYP2c19-inh 0.168
CYP2c19-sub 0.667
CYP2c9-inh 0.023
CYP2c9-sub 0.758
CYP2d6-inh 0.134
CYP2d6-sub 0.844
CYP3a4-inh 0.032
CYP3a4-sub 0.211
CL 9.557
T12 0.741
hERG 0.008
Ames 0.734
ROA 0.857
SkinSen 0.938
Carcinogencity 0.592
EI 0.987
Respiratory 0.742
NR-Aromatase 0.604
Antiviral No
Prediction 0.955861