Chemoinformaics analysis of 15-nor-Funebran-3-one


Molecular Weight 206.329 nRot 0
Heavy Atom Molecular Weight 184.153 nRig 14
Exact Molecular Weight 206.167 nRing 3
Solubility: LogS -3.729 nHRing 0
Solubility: LogP 3.368 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 37 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 22 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 38.8514
nHD 0 BPOL 22.9386
QED 0.593
Synth 5.258
Natural Product Likeliness 3.045
NR-PPAR-gamma 0.053
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.036
Pgp-sub 0
HIA 0.004
CACO-2 -4.719
MDCK 0.0000209
BBB 0.932
PPB 0.847242
VDSS 1.18
FU 0.170081
CYP1A2-inh 0.093
CYP1A2-sub 0.381
CYP2c19-inh 0.134
CYP2c19-sub 0.875
CYP2c9-inh 0.323
CYP2c9-sub 0.691
CYP2d6-inh 0.011
CYP2d6-sub 0.833
CYP3a4-inh 0.068
CYP3a4-sub 0.218
CL 15.597
T12 0.265
hERG 0.007
Ames 0.013
ROA 0.322
SkinSen 0.046
Carcinogencity 0.03
EI 0.611
Respiratory 0.769
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.854764