Chemoinformaics analysis of 2,2-Dimethylchroman


Molecular Weight 162.232 nRot 0
Heavy Atom Molecular Weight 148.12 nRig 16
Exact Molecular Weight 162.104 nRing 2
Solubility: LogS -3.119 nHRing 1
Solubility: LogP 2.106 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 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 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 28.5071
nHD 0 BPOL 15.7809
QED 0.668
Synth 2.752
Natural Product Likeliness 1.443
NR-PPAR-gamma 0.042
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.087
Pgp-sub 0.773
HIA 0.008
CACO-2 -4.814
MDCK 0.0000209
BBB 0.019
PPB 0.817103
VDSS 0.961
FU 0.163959
CYP1A2-inh 0.979
CYP1A2-sub 0.929
CYP2c19-inh 0.321
CYP2c19-sub 0.102
CYP2c9-inh 0.071
CYP2c9-sub 0.813
CYP2d6-inh 0.771
CYP2d6-sub 0.779
CYP3a4-inh 0.204
CYP3a4-sub 0.323
CL 7.717
T12 0.55
hERG 0.006
Ames 0.126
ROA 0.356
SkinSen 0.096
Carcinogencity 0.904
EI 0.109
Respiratory 0.121
NR-Aromatase 0.74
Antiviral No
Prediction 0.767378