Chemoinformaics analysis of CAROTA-1,4-BETA-OXIDE


Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -4.406 nHRing 2
Solubility: LogP 4.173 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 0 BPOL 27.8194
QED 0.647
Synth 5.675
Natural Product Likeliness 2.873
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -4.52
MDCK 0.0000166
BBB 0.241
PPB 0.971291
VDSS 1.536
FU 0.0270427
CYP1A2-inh 0.092
CYP1A2-sub 0.879
CYP2c19-inh 0.203
CYP2c19-sub 0.955
CYP2c9-inh 0.232
CYP2c9-sub 0.166
CYP2d6-inh 0.016
CYP2d6-sub 0.498
CYP3a4-inh 0.326
CYP3a4-sub 0.768
CL 18.244
T12 0.133
hERG 0.034
Ames 0.035
ROA 0.043
SkinSen 0.461
Carcinogencity 0.194
EI 0.419
Respiratory 0.6
NR-Aromatase 0.065
Antiviral Yes
Prediction 0.852539