Chemoinformaics analysis of Pseudosemiglabrinol


Molecular Weight 350.37 nRot 1
Heavy Atom Molecular Weight 332.226 nRig 26
Exact Molecular Weight 350.115 nRing 5
Solubility: LogS -4.565 nHRing 3
Solubility: LogP 3.903 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 51.0823
nHD 1 BPOL 24.1337
QED 0.728
Synth 3.762
Natural Product Likeliness 1.775
NR-PPAR-gamma 0.739
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.967
Pgp-sub 0.107
HIA 0.005
CACO-2 -4.758
MDCK 0.0000428
BBB 0.069
PPB 0.898179
VDSS 1.184
FU 0.0661049
CYP1A2-inh 0.361
CYP1A2-sub 0.176
CYP2c19-inh 0.197
CYP2c19-sub 0.16
CYP2c9-inh 0.506
CYP2c9-sub 0.569
CYP2d6-inh 0.07
CYP2d6-sub 0.439
CYP3a4-inh 0.064
CYP3a4-sub 0.187
CL 3.083
T12 0.095
hERG 0.043
Ames 0.67
ROA 0.458
SkinSen 0.369
Carcinogencity 0.492
EI 0.103
Respiratory 0.948
NR-Aromatase 0.937
Antiviral Yes
Prediction 0.898806