Chemoinformaics analysis of 14-HYDROXY-25-DESOXYROLLINICIN


Molecular Weight 638.927 nRot 25
Heavy Atom Molecular Weight 572.399 nRig 15
Exact Molecular Weight 638.476 nRing 3
Solubility: LogS -4.272 nHRing 3
Solubility: LogP 7.62 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 111 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 112.214
nHD 4 BPOL 72.2877
QED 0.07
Synth 4.85
Natural Product Likeliness 1.369
NR-PPAR-gamma 0.967
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.044
Pgp-sub 0.022
HIA 0.252
CACO-2 -5.325
MDCK 0.000013
BBB 0.009
PPB 0.964464
VDSS 1.494
FU 0.0233612
CYP1A2-inh 0.007
CYP1A2-sub 0.498
CYP2c19-inh 0.041
CYP2c19-sub 0.057
CYP2c9-inh 0.048
CYP2c9-sub 0.969
CYP2d6-inh 0.002
CYP2d6-sub 0.141
CYP3a4-inh 0.079
CYP3a4-sub 0.019
CL 7.914
T12 0.045
hERG 0.026
Ames 0.074
ROA 0.202
SkinSen 0.957
Carcinogencity 0.019
EI 0.008
Respiratory 0.516
NR-Aromatase 0.922
Antiviral Yes
Prediction 0.613407