Chemoinformaics analysis of DEHYDRO-BETA-CAROTENE


Molecular Weight 534.872 nRot 9
Heavy Atom Molecular Weight 480.44 nRig 22
Exact Molecular Weight 534.423 nRing 2
Solubility: LogS -7.85 nHRing 0
Solubility: LogP 11.231 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 94 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 102.807
nHD 0 BPOL 54.1732
QED 0.258
Synth 4.038
Natural Product Likeliness 1.067
NR-PPAR-gamma 0.006
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.434
HIA 0.031
CACO-2 -6.192
MDCK 0.00000496
BBB 0
PPB 1.011
VDSS 5.882
FU 0.0362129
CYP1A2-inh 0.247
CYP1A2-sub 0.753
CYP2c19-inh 0.079
CYP2c19-sub 0.987
CYP2c9-inh 0.02
CYP2c9-sub 0.603
CYP2d6-inh 0.853
CYP2d6-sub 0.981
CYP3a4-inh 0.076
CYP3a4-sub 0.914
CL -0.092
T12 0.069
hERG 0.727
Ames 0.106
ROA 0.108
SkinSen 0.998
Carcinogencity 0.036
EI 0.216
Respiratory 0.243
NR-Aromatase 0.777
Antiviral Yes
Prediction 0.603284