Chemoinformaics analysis of  31-Nor-Lanost-9(11)-En-3-Beta-Ol


Molecular Weight 398.675 nRot 4
Heavy Atom Molecular Weight 352.307 nRig 21
Exact Molecular Weight 398.355 nRing 4
Solubility: LogS -6.895 nHRing 0
Solubility: LogP 8.224 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 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 78.2345
nHD 1 BPOL 46.1475
QED 0.484
Synth 4.661
Natural Product Likeliness 3.285
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.838
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.661
MDCK 0.0000108
BBB 0.223
PPB 0.96075
VDSS 3.645
FU 0.015586
CYP1A2-inh 0.163
CYP1A2-sub 0.454
CYP2c19-inh 0.104
CYP2c19-sub 0.938
CYP2c9-inh 0.217
CYP2c9-sub 0.294
CYP2d6-inh 0.079
CYP2d6-sub 0.402
CYP3a4-inh 0.683
CYP3a4-sub 0.723
CL 16.489
T12 0.013
hERG 0.879
Ames 0.006
ROA 0.187
SkinSen 0.864
Carcinogencity 0.154
EI 0.094
Respiratory 0.889
NR-Aromatase 0.086
Antiviral No
Prediction 0.657982