Chemoinformaics analysis of N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE


Molecular Weight 203.249 nRot 3
Heavy Atom Molecular Weight 190.145 nRig 12
Exact Molecular Weight 203.117 nRing 2
Solubility: LogS -2.603 nHRing 2
Solubility: LogP 1.618 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 4 APOL 30.8683
nHD 2 BPOL 17.6017
QED 0.719
Synth 3.832
Natural Product Likeliness 0.648
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.998
HIA 0.007
CACO-2 -4.883
MDCK 0.00000408
BBB 0.507
PPB 0.651755
VDSS 1.085
FU 0.415407
CYP1A2-inh 0.8
CYP1A2-sub 0.159
CYP2c19-inh 0.287
CYP2c19-sub 0.062
CYP2c9-inh 0.022
CYP2c9-sub 0.349
CYP2d6-inh 0.779
CYP2d6-sub 0.023
CYP3a4-inh 0.22
CYP3a4-sub 0.496
CL 14.191
T12 0.905
hERG 0.033
Ames 0.013
ROA 0.98
SkinSen 0.937
Carcinogencity 0.012
EI 0.891
Respiratory 0.976
NR-Aromatase 0.82
Antiviral No
Prediction 0.645604