Chemoinformaics analysis of PROSTEPHANABERRINE


Molecular Weight 343.379 nRot 1
Heavy Atom Molecular Weight 322.211 nRig 25
Exact Molecular Weight 343.142 nRing 5
Solubility: LogS -2.515 nHRing 2
Solubility: LogP 1.09 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 50.8427
nHD 1 BPOL 28.8533
QED 0.837
Synth 4.416
Natural Product Likeliness 2.444
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.076
Pgp-sub 0.093
HIA 0.004
CACO-2 -4.798
MDCK 0.0000223
BBB 0.988
PPB 0.493081
VDSS 2.936
FU 0.481237
CYP1A2-inh 0.178
CYP1A2-sub 0.878
CYP2c19-inh 0.321
CYP2c19-sub 0.939
CYP2c9-inh 0.075
CYP2c9-sub 0.574
CYP2d6-inh 0.836
CYP2d6-sub 0.613
CYP3a4-inh 0.86
CYP3a4-sub 0.943
CL 7.661
T12 0.238
hERG 0.109
Ames 0.141
ROA 0.159
SkinSen 0.033
Carcinogencity 0.786
EI 0.009
Respiratory 0.715
NR-Aromatase 0.321
Antiviral Yes
Prediction 0.655182