Chemoinformaics analysis of 24,24-DIMETHYLLANOSTA-9(11),25-DIEN-3-ONE


Molecular Weight 452.767 nRot 5
Heavy Atom Molecular Weight 400.351 nRig 22
Exact Molecular Weight 452.402 nRing 4
Solubility: LogS -6.984 nHRing 0
Solubility: LogP 8.224 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 1 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 1 No. of Arom Bond 0
nHA 1 APOL 88.9152
nHD 0 BPOL 53.0348
QED 0.38
Synth 4.832
Natural Product Likeliness 3.19
NR-PPAR-gamma 0.242
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.2
Pgp-sub 0
HIA 0.11
CACO-2 -4.987
MDCK 0.00000647
BBB 0.319
PPB 0.987636
VDSS 3.109
FU 0.0191624
CYP1A2-inh 0.032
CYP1A2-sub 0.671
CYP2c19-inh 0.072
CYP2c19-sub 0.985
CYP2c9-inh 0.114
CYP2c9-sub 0.844
CYP2d6-inh 0.075
CYP2d6-sub 0.9
CYP3a4-inh 0.389
CYP3a4-sub 0.647
CL 9.986
T12 0.013
hERG 0.005
Ames 0.016
ROA 0.259
SkinSen 0.012
Carcinogencity 0.177
EI 0.189
Respiratory 0.974
NR-Aromatase 0.649
Antiviral No
Prediction 0.715929