Chemoinformaics analysis of 10-Acetoxy-1-homovaltrate hydrin


Molecular Weight 496.553 nRot 11
Heavy Atom Molecular Weight 460.265 nRig 14
Exact Molecular Weight 496.231 nRing 2
Solubility: LogS -3.913 nHRing 1
Solubility: LogP 3.314 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 73.7746
nHD 1 BPOL 48.2675
QED 0.336
Synth 4.828
Natural Product Likeliness 2.307
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.646
MDCK 0.0000517
BBB 0.896
PPB 0.591157
VDSS 1.242
FU 0.268888
CYP1A2-inh 0.106
CYP1A2-sub 0.031
CYP2c19-inh 0.126
CYP2c19-sub 0.074
CYP2c9-inh 0.554
CYP2c9-sub 0.02
CYP2d6-inh 0.331
CYP2d6-sub 0.023
CYP3a4-inh 0.549
CYP3a4-sub 0.266
CL 3.935
T12 0.538
hERG 0.208
Ames 0.994
ROA 0.786
SkinSen 0.952
Carcinogencity 0.935
EI 0.042
Respiratory 0.902
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.9304