Chemoinformaics analysis of Pipoxide chlorohydrin


Molecular Weight 402.83 nRot 5
Heavy Atom Molecular Weight 383.678 nRig 20
Exact Molecular Weight 402.087 nRing 3
Solubility: LogS -4.526 nHRing 0
Solubility: LogP 3.908 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 54.7311
nHD 2 BPOL 24.7789
QED 0.453
Synth 3.721
Natural Product Likeliness 1.208
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0
HIA 0.017
CACO-2 -5.066
MDCK 0.0000575
BBB 0.402
PPB 0.982647
VDSS 1.629
FU 0.0214078
CYP1A2-inh 0.713
CYP1A2-sub 0.076
CYP2c19-inh 0.19
CYP2c19-sub 0.064
CYP2c9-inh 0.59
CYP2c9-sub 0.188
CYP2d6-inh 0.128
CYP2d6-sub 0.115
CYP3a4-inh 0.223
CYP3a4-sub 0.15
CL 12.136
T12 0.601
hERG 0.04
Ames 0.007
ROA 0.006
SkinSen 0.096
Carcinogencity 0.193
EI 0.356
Respiratory 0.048
NR-Aromatase 0.288
Antiviral No
Prediction 0.554348