Chemoinformaics analysis of 11beta-hydroxymanoyl-oxide


Molecular Weight 254.414 nRot 13
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -0.572 nHRing 0
Solubility: LogP 0.172 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 48.3278
nHD 1 BPOL 30.9642
QED 0.541
Synth 3.408
Natural Product Likeliness 0.476
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.24
HIA 0.009
CACO-2 -5.521
MDCK 0.00121272
BBB 0.497
PPB 0.192229
VDSS 0.273
FU 0.7416
CYP1A2-inh 0.009
CYP1A2-sub 0.863
CYP2c19-inh 0.019
CYP2c19-sub 0.464
CYP2c9-inh 0.007
CYP2c9-sub 0.589
CYP2d6-inh 0.005
CYP2d6-sub 0.118
CYP3a4-inh 0.012
CYP3a4-sub 0.12
CL 1.436
T12 0.846
hERG 0.019
Ames 0.022
ROA 0.007
SkinSen 0.075
Carcinogencity 0.018
EI 0.974
Respiratory 0.014
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.747059