Chemoinformaics analysis of 12-nor-Preziza-7(15)-en-2-one


Molecular Weight 204.313 nRot 0
Heavy Atom Molecular Weight 184.153 nRig 15
Exact Molecular Weight 204.151 nRing 3
Solubility: LogS -3.995 nHRing 0
Solubility: LogP 2.864 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 37.5179
nHD 0 BPOL 20.9321
QED 0.553
Synth 5.461
Natural Product Likeliness 2.845
NR-PPAR-gamma 0.558
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0
HIA 0.004
CACO-2 -4.694
MDCK 0.0000195
BBB 0.605
PPB 0.702268
VDSS 1.103
FU 0.288691
CYP1A2-inh 0.053
CYP1A2-sub 0.865
CYP2c19-inh 0.284
CYP2c19-sub 0.928
CYP2c9-inh 0.14
CYP2c9-sub 0.865
CYP2d6-inh 0.019
CYP2d6-sub 0.888
CYP3a4-inh 0.072
CYP3a4-sub 0.276
CL 11.184
T12 0.237
hERG 0.006
Ames 0.024
ROA 0.151
SkinSen 0.032
Carcinogencity 0.438
EI 0.459
Respiratory 0.944
NR-Aromatase 0.253
Antiviral Yes
Prediction 0.791266