Chemoinformaics analysis of 31-NOR-7-LANOSTEROL ACETATE


Molecular Weight 456.755 nRot 6
Heavy Atom Molecular Weight 404.339 nRig 21
Exact Molecular Weight 456.397 nRing 4
Solubility: LogS -7.153 nHRing 0
Solubility: LogP 8.183 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 88.0472
nHD 0 BPOL 54.7708
QED 0.227
Synth 4.435
Natural Product Likeliness 3.141
NR-PPAR-gamma 0.168
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.273
Pgp-sub 0
HIA 0.004
CACO-2 -4.836
MDCK 0.00000816
BBB 0.736
PPB 1.00336
VDSS 1.771
FU 0.0152221
CYP1A2-inh 0.034
CYP1A2-sub 0.375
CYP2c19-inh 0.098
CYP2c19-sub 0.957
CYP2c9-inh 0.095
CYP2c9-sub 0.591
CYP2d6-inh 0.037
CYP2d6-sub 0.237
CYP3a4-inh 0.305
CYP3a4-sub 0.634
CL 5.114
T12 0.008
hERG 0.008
Ames 0.012
ROA 0.067
SkinSen 0.037
Carcinogencity 0.018
EI 0.027
Respiratory 0.97
NR-Aromatase 0.542
Antiviral No
Prediction 0.641256