Chemoinformaics analysis of Butyrospermol acetate


Molecular Weight 468.766 nRot 5
Heavy Atom Molecular Weight 416.35 nRig 22
Exact Molecular Weight 468.397 nRing 4
Solubility: LogS -7.041 nHRing 0
Solubility: LogP 8.649 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 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 32 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 89.7172
nHD 0 BPOL 54.7708
QED 0.297
Synth 4.612
Natural Product Likeliness 3.426
NR-PPAR-gamma 0.097
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.806
Pgp-sub 0
HIA 0.008
CACO-2 -4.783
MDCK 0.00000992
BBB 0.117
PPB 0.982766
VDSS 2.416
FU 0.017811
CYP1A2-inh 0.056
CYP1A2-sub 0.153
CYP2c19-inh 0.106
CYP2c19-sub 0.954
CYP2c9-inh 0.198
CYP2c9-sub 0.146
CYP2d6-inh 0.084
CYP2d6-sub 0.062
CYP3a4-inh 0.569
CYP3a4-sub 0.764
CL 12.87
T12 0.005
hERG 0.151
Ames 0.003
ROA 0.145
SkinSen 0.184
Carcinogencity 0.059
EI 0.019
Respiratory 0.973
NR-Aromatase 0.087
Antiviral No
Prediction 0.727529