Chemoinformaics analysis of Dehydrosabinaketone


Molecular Weight 136.194 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 20
Exact Molecular Weight 136.089 nRing 2
Solubility: LogS -7.163 nHRing 0
Solubility: LogP 7.452 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 23.8335
nHD 0 BPOL 12.9065
QED 0.436
Synth 4.551
Natural Product Likeliness 2.729
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.035
Pgp-sub 0
HIA 0.006
CACO-2 -4.7
MDCK 0.00000829
BBB 0.933
PPB 0.988963
VDSS 1.477
FU 0.0101574
CYP1A2-inh 0.051
CYP1A2-sub 0.523
CYP2c19-inh 0.08
CYP2c19-sub 0.936
CYP2c9-inh 0.115
CYP2c9-sub 0.244
CYP2d6-inh 0.006
CYP2d6-sub 0.501
CYP3a4-inh 0.274
CYP3a4-sub 0.645
CL 17.218
T12 0.01
hERG 0.014
Ames 0.015
ROA 0.031
SkinSen 0.044
Carcinogencity 0.026
EI 0.015
Respiratory 0.66
NR-Aromatase 0.007
Antiviral No
Prediction 0.927791