Chemoinformaics analysis of 16(S)-HYDROXY-16,22-DIHYDROAPPARICINE


Molecular Weight 282.387 nRot 0
Heavy Atom Molecular Weight 260.211 nRig 21
Exact Molecular Weight 282.173 nRing 5
Solubility: LogS -2.48 nHRing 4
Solubility: LogP 3.333 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 47.7314
nHD 2 BPOL 24.3506
QED 0.729
Synth 4.578
Natural Product Likeliness 1.643
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.854
Pgp-sub 0.396
HIA 0.007
CACO-2 -4.81
MDCK 0.0000198
BBB 0.995
PPB 0.803969
VDSS 2.517
FU 0.186053
CYP1A2-inh 0.561
CYP1A2-sub 0.44
CYP2c19-inh 0.416
CYP2c19-sub 0.549
CYP2c9-inh 0.043
CYP2c9-sub 0.535
CYP2d6-inh 0.969
CYP2d6-sub 0.883
CYP3a4-inh 0.149
CYP3a4-sub 0.595
CL 11.762
T12 0.266
hERG 0.055
Ames 0.08
ROA 0.966
SkinSen 0.115
Carcinogencity 0.859
EI 0.013
Respiratory 0.985
NR-Aromatase 0.509
Antiviral Yes
Prediction 0.632311