Chemoinformaics analysis of 1H-3a,7-Methanoazulene, octahydro-1,4,9,9-tetramethyl-


Molecular Weight 206.373 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 206.203 nRing 3
Solubility: LogS -6.154 nHRing 0
Solubility: LogP 5.061 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 2 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 0.547
Synth 5.289
Natural Product Likeliness 2.862
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -4.646
MDCK 0.0000124
BBB 0.866
PPB 0.971672
VDSS 2.281
FU 0.03693
CYP1A2-inh 0.271
CYP1A2-sub 0.774
CYP2c19-inh 0.27
CYP2c19-sub 0.939
CYP2c9-inh 0.393
CYP2c9-sub 0.825
CYP2d6-inh 0.028
CYP2d6-sub 0.879
CYP3a4-inh 0.238
CYP3a4-sub 0.327
CL 16.76
T12 0.067
hERG 0.031
Ames 0.015
ROA 0.037
SkinSen 0.701
Carcinogencity 0.053
EI 0.458
Respiratory 0.863
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.933264