Chemoinformaics analysis of CIS-MUUROL-5-EN-4-BETA-OL


Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -5.265 nHRing 0
Solubility: LogP 4.387 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.669
Synth 4.441
Natural Product Likeliness 2.563
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.383
MDCK 0.0000166
BBB 0.964
PPB 0.920391
VDSS 1.49
FU 0.0605263
CYP1A2-inh 0.171
CYP1A2-sub 0.696
CYP2c19-inh 0.088
CYP2c19-sub 0.936
CYP2c9-inh 0.233
CYP2c9-sub 0.571
CYP2d6-inh 0.015
CYP2d6-sub 0.659
CYP3a4-inh 0.198
CYP3a4-sub 0.515
CL 9.579
T12 0.063
hERG 0.011
Ames 0.024
ROA 0.21
SkinSen 0.035
Carcinogencity 0.196
EI 0.107
Respiratory 0.521
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.88878