Chemoinformaics analysis of 14ALPHA-HYDROXYIXOCARPANOLIDE


Molecular Weight 488.621 nRot 2
Heavy Atom Molecular Weight 448.301 nRig 30
Exact Molecular Weight 488.277 nRing 6
Solubility: LogS -4.138 nHRing 2
Solubility: LogP 2.454 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 79.0457
nHD 3 BPOL 45.3363
QED 0.311
Synth 5.873
Natural Product Likeliness 3.125
NR-PPAR-gamma 0.675
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.65
Pgp-sub 0.002
HIA 0.046
CACO-2 -4.888
MDCK 0.00002
BBB 0.994
PPB 0.639973
VDSS 1.125
FU 0.37133
CYP1A2-inh 0.004
CYP1A2-sub 0.617
CYP2c19-inh 0.013
CYP2c19-sub 0.789
CYP2c9-inh 0.017
CYP2c9-sub 0.072
CYP2d6-inh 0.001
CYP2d6-sub 0.137
CYP3a4-inh 0.448
CYP3a4-sub 0.784
CL 10.005
T12 0.05
hERG 0.019
Ames 0.019
ROA 0.984
SkinSen 0.013
Carcinogencity 0.43
EI 0.008
Respiratory 0.808
NR-Aromatase 0.921
Antiviral Yes
Prediction 0.718387