Chemoinformaics analysis of 9,19-cyclolanost-24-en-3-ol, acetate, (3beta)-


Molecular Weight 468.766 nRot 5
Heavy Atom Molecular Weight 416.35 nRig 24
Exact Molecular Weight 468.397 nRing 5
Solubility: LogS -7.018 nHRing 0
Solubility: LogP 7.813 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
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 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 5
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 0.298
Synth 5.398
Natural Product Likeliness 3.181
NR-PPAR-gamma 0.259
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.013
CACO-2 -4.948
MDCK 0.000011
BBB 0.211
PPB 1.00079
VDSS 1.843
FU 0.0158963
CYP1A2-inh 0.022
CYP1A2-sub 0.201
CYP2c19-inh 0.071
CYP2c19-sub 0.948
CYP2c9-inh 0.087
CYP2c9-sub 0.413
CYP2d6-inh 0.043
CYP2d6-sub 0.208
CYP3a4-inh 0.271
CYP3a4-sub 0.496
CL 11.223
T12 0.007
hERG 0.186
Ames 0.013
ROA 0.065
SkinSen 0.223
Carcinogencity 0.02
EI 0.074
Respiratory 0.842
NR-Aromatase 0.307
Antiviral No
Prediction 0.542402