Chemoinformaics analysis of 1,2,2-Trimethyl-2,3-dihydro-indole


Molecular Weight 161.248 nRot 0
Heavy Atom Molecular Weight 146.128 nRig 15
Exact Molecular Weight 161.12 nRing 2
Solubility: LogS -3.488 nHRing 1
Solubility: LogP 2.664 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 29.4719
nHD 0 BPOL 16.7581
QED 0.771
Synth 2.565
Natural Product Likeliness 1.497
NR-PPAR-gamma 0.852
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.262
Pgp-sub 0.001
HIA 0.03
CACO-2 -4.886
MDCK 0.0000239
BBB 0.009
PPB 0.88345
VDSS 0.858
FU 0.211426
CYP1A2-inh 0.94
CYP1A2-sub 0.973
CYP2c19-inh 0.261
CYP2c19-sub 0.635
CYP2c9-inh 0.476
CYP2c9-sub 0.918
CYP2d6-inh 0.407
CYP2d6-sub 0.828
CYP3a4-inh 0.38
CYP3a4-sub 0.369
CL 9.918
T12 0.861
hERG 0.042
Ames 0.489
ROA 0.658
SkinSen 0.679
Carcinogencity 0.169
EI 0.825
Respiratory 0.233
NR-Aromatase 0.864
Antiviral No
Prediction 0.771883