Chemoinformaics analysis of 4-Bromoadamantan-2-ol


Molecular Weight 231.133 nRot 0
Heavy Atom Molecular Weight 216.013 nRig 30
Exact Molecular Weight 230.031 nRing 4
Solubility: LogS -3.582 nHRing 0
Solubility: LogP -0.459 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 30.5539
nHD 1 BPOL 16.4281
QED 0.172
Synth 4.689
Natural Product Likeliness 2.111
NR-PPAR-gamma 0.939
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.96
HIA 0.982
CACO-2 -6.32
MDCK 0.0000382
BBB 0.168
PPB 0.831055
VDSS 0.78
FU 0.213838
CYP1A2-inh 0.009
CYP1A2-sub 0.021
CYP2c19-inh 0.01
CYP2c19-sub 0.053
CYP2c9-inh 0.001
CYP2c9-sub 0.295
CYP2d6-inh 0.002
CYP2d6-sub 0.149
CYP3a4-inh 0.014
CYP3a4-sub 0.007
CL 1.235
T12 0.364
hERG 0.017
Ames 0.772
ROA 0.158
SkinSen 0.038
Carcinogencity 0.079
EI 0.007
Respiratory 0.02
NR-Aromatase 0.96
Antiviral No
Prediction 0.914735