Chemoinformaics analysis of BICYCLO[3.1.1]HEPTANE


Molecular Weight 96.173 nRot 0
Heavy Atom Molecular Weight 84.077 nRig 8
Exact Molecular Weight 96.0939 nRing 3
Solubility: LogS -3.746 nHRing 0
Solubility: LogP 3.261 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 19.6915
nHD 0 BPOL 12.0385
QED 0.433
Synth 2.932
Natural Product Likeliness 0.344
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.008
HIA 0.003
CACO-2 -4.415
MDCK 0.0000262
BBB 0.984
PPB 0.688023
VDSS 1.372
FU 0.185245
CYP1A2-inh 0.735
CYP1A2-sub 0.687
CYP2c19-inh 0.572
CYP2c19-sub 0.521
CYP2c9-inh 0.423
CYP2c9-sub 0.887
CYP2d6-inh 0.271
CYP2d6-sub 0.191
CYP3a4-inh 0.276
CYP3a4-sub 0.162
CL 11.791
T12 0.236
hERG 0.019
Ames 0.007
ROA 0.016
SkinSen 0.352
Carcinogencity 0.051
EI 0.991
Respiratory 0.453
NR-Aromatase 0.007
Antiviral No
Prediction 0.931382