Chemoinformaics analysis of Hydroxyprogesterone


Molecular Weight 330.468 nRot 1
Heavy Atom Molecular Weight 300.228 nRig 22
Exact Molecular Weight 330.219 nRing 4
Solubility: LogS -4.334 nHRing 0
Solubility: LogP 3.325 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 57.4798
nHD 1 BPOL 31.8322
QED 0.743
Synth 4.227
Natural Product Likeliness 2.241
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.819
Pgp-sub 0.005
HIA 0.008
CACO-2 -4.723
MDCK 0.0000168
BBB 0.954
PPB 0.835429
VDSS 0.784
FU 0.0633728
CYP1A2-inh 0.038
CYP1A2-sub 0.799
CYP2c19-inh 0.2
CYP2c19-sub 0.872
CYP2c9-inh 0.064
CYP2c9-sub 0.134
CYP2d6-inh 0.01
CYP2d6-sub 0.122
CYP3a4-inh 0.455
CYP3a4-sub 0.911
CL 6.421
T12 0.842
hERG 0.052
Ames 0.014
ROA 0.042
SkinSen 0.871
Carcinogencity 0.848
EI 0.227
Respiratory 0.937
NR-Aromatase 0.843
Antiviral No
Prediction 0.670845