Chemoinformaics analysis of 1h-Cycloprop[e]azulen-7-ol


Molecular Weight 442.728 nRot 1
Heavy Atom Molecular Weight 392.328 nRig 2
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -1.222 nHRing 0
Solubility: LogP 2.474 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.0436
nHD 2 BPOL 50.1604
QED 0.36
Synth 3.824
Natural Product Likeliness -0.064
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.382
MDCK 0.0000339
BBB 0.223
PPB 0.147682
VDSS 1.312
FU 0.813272
CYP1A2-inh 0.488
CYP1A2-sub 0.255
CYP2c19-inh 0.023
CYP2c19-sub 0.806
CYP2c9-inh 0.004
CYP2c9-sub 0.24
CYP2d6-inh 0.023
CYP2d6-sub 0.535
CYP3a4-inh 0.017
CYP3a4-sub 0.292
CL 7.598
T12 0.676
hERG 0.009
Ames 0.1
ROA 0.968
SkinSen 0.519
Carcinogencity 0.71
EI 0.99
Respiratory 0.982
NR-Aromatase 0.903
Antiviral No
Prediction 0.873992