Chemoinformaics analysis of 4(15)-Dehydroglobulol


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -3.777 nHRing 0
Solubility: LogP 4.208 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 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 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 41.855
nHD 1 BPOL 24.077
QED 0.62
Synth 4.39
Natural Product Likeliness 3.147
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.481
MDCK 0.0000227
BBB 0.949
PPB 0.642734
VDSS 1.124
FU 0.340058
CYP1A2-inh 0.223
CYP1A2-sub 0.45
CYP2c19-inh 0.096
CYP2c19-sub 0.881
CYP2c9-inh 0.112
CYP2c9-sub 0.17
CYP2d6-inh 0.012
CYP2d6-sub 0.512
CYP3a4-inh 0.113
CYP3a4-sub 0.461
CL 15.633
T12 0.076
hERG 0.038
Ames 0.006
ROA 0.797
SkinSen 0.165
Carcinogencity 0.499
EI 0.115
Respiratory 0.974
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.880431