Chemoinformaics analysis of indole-3-alkylmamines – hypaphorine


Molecular Weight 246.31 nRot 4
Heavy Atom Molecular Weight 228.166 nRig 11
Exact Molecular Weight 246.137 nRing 2
Solubility: LogS 0.322 nHRing 1
Solubility: LogP -2.079 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 2 APOL 39.1863
nHD 1 BPOL 22.6437
QED 0.8
Synth 3.382
Natural Product Likeliness 0.31
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.113
HIA 0.739
CACO-2 -5.505
MDCK 0.0000138
BBB 0.317
PPB 0.119969
VDSS 0.817
FU 0.847367
CYP1A2-inh 0.037
CYP1A2-sub 0.879
CYP2c19-inh 0.035
CYP2c19-sub 0.054
CYP2c9-inh 0.007
CYP2c9-sub 0.815
CYP2d6-inh 0.008
CYP2d6-sub 0.794
CYP3a4-inh 0.008
CYP3a4-sub 0.057
CL 3.09
T12 0.943
hERG 0.004
Ames 0.003
ROA 0.444
SkinSen 0.028
Carcinogencity 0.066
EI 0.141
Respiratory 0.03
NR-Aromatase 0.004
Antiviral No
Prediction 0.621798