Chemoinformaics analysis of nitrosochloride


Molecular Weight 170.296 nRot 8
Heavy Atom Molecular Weight 148.12 nRig 16
Exact Molecular Weight 170.167 nRing 0
Solubility: LogS -3.9 nHRing 0
Solubility: LogP 6.89 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 33.8414
nHD 0 BPOL 22.9386
QED 0.154
Synth 4.086
Natural Product Likeliness 2.195
NR-PPAR-gamma 0.842
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.899
Pgp-sub 0.435
HIA 0.151
CACO-2 -4.743
MDCK 0.0000188
BBB 0.013
PPB 0.899535
VDSS 1.968
FU 0.0867728
CYP1A2-inh 0.256
CYP1A2-sub 0.499
CYP2c19-inh 0.739
CYP2c19-sub 0.129
CYP2c9-inh 0.923
CYP2c9-sub 0.912
CYP2d6-inh 0.281
CYP2d6-sub 0.149
CYP3a4-inh 0.211
CYP3a4-sub 0.25
CL 4.894
T12 0.083
hERG 0.006
Ames 0.055
ROA 0.412
SkinSen 0.302
Carcinogencity 0.268
EI 0.015
Respiratory 0.432
NR-Aromatase 0.712
Antiviral No
Prediction 0.748363