Chemoinformaics analysis of 15-nor-Prezizaan-7-one


Molecular Weight 190.286 nRot 0
Heavy Atom Molecular Weight 172.142 nRig 15
Exact Molecular Weight 190.136 nRing 3
Solubility: LogS -3.96 nHRing 0
Solubility: LogP 2.604 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 34.5143
nHD 0 BPOL 18.9257
QED 0.537
Synth 5.548
Natural Product Likeliness 3.167
NR-PPAR-gamma 0.358
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.003
CACO-2 -4.637
MDCK 0.000042
BBB 0.606
PPB 0.899534
VDSS 0.842
FU 0.0600105
CYP1A2-inh 0.517
CYP1A2-sub 0.508
CYP2c19-inh 0.257
CYP2c19-sub 0.791
CYP2c9-inh 0.16
CYP2c9-sub 0.209
CYP2d6-inh 0.069
CYP2d6-sub 0.819
CYP3a4-inh 0.33
CYP3a4-sub 0.26
CL 8.787
T12 0.151
hERG 0.013
Ames 0.05
ROA 0.29
SkinSen 0.409
Carcinogencity 0.423
EI 0.374
Respiratory 0.976
NR-Aromatase 0.271
Antiviral Yes
Prediction 0.586434