Chemoinformaics analysis of (10S,11S)-Pterosin C


Molecular Weight 234.295 nRot 2
Heavy Atom Molecular Weight 216.151 nRig 11
Exact Molecular Weight 234.126 nRing 2
Solubility: LogS -2.073 nHRing 0
Solubility: LogP 1.283 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 37.7883
nHD 2 BPOL 18.9257
QED 0.819
Synth 3.532
Natural Product Likeliness 2.161
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.047
HIA 0.013
CACO-2 -4.661
MDCK 0.00000956
BBB 0.821
PPB 0.722481
VDSS 0.98
FU 0.247939
CYP1A2-inh 0.47
CYP1A2-sub 0.901
CYP2c19-inh 0.028
CYP2c19-sub 0.851
CYP2c9-inh 0.01
CYP2c9-sub 0.58
CYP2d6-inh 0.027
CYP2d6-sub 0.337
CYP3a4-inh 0.055
CYP3a4-sub 0.535
CL 4.682
T12 0.259
hERG 0.014
Ames 0.085
ROA 0.093
SkinSen 0.112
Carcinogencity 0.04
EI 0.101
Respiratory 0.344
NR-Aromatase 0.106
Antiviral Yes
Prediction 0.587725