Chemoinformaics analysis of 1H-Cycloprop[e]azulene, decahydro-1,1,4,7-tetramethyl-


Molecular Weight 206.373 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 206.203 nRing 3
Solubility: LogS -6.144 nHRing 0
Solubility: LogP 5.06 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 42.3866
nHD 0 BPOL 26.0834
QED 0.553
Synth 4.073
Natural Product Likeliness 2.689
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.034
Pgp-sub 0
HIA 0.003
CACO-2 -4.654
MDCK 0.0000337
BBB 0.776
PPB 0.974953
VDSS 2.832
FU 0.0244305
CYP1A2-inh 0.363
CYP1A2-sub 0.793
CYP2c19-inh 0.213
CYP2c19-sub 0.942
CYP2c9-inh 0.312
CYP2c9-sub 0.616
CYP2d6-inh 0.012
CYP2d6-sub 0.52
CYP3a4-inh 0.19
CYP3a4-sub 0.526
CL 16.644
T12 0.049
hERG 0.035
Ames 0.01
ROA 0.416
SkinSen 0.114
Carcinogencity 0.025
EI 0.027
Respiratory 0.914
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.918931