Chemoinformaics analysis of DIHYDROCHELERYTHRINE


Molecular Weight 349.386 nRot 2
Heavy Atom Molecular Weight 330.234 nRig 25
Exact Molecular Weight 349.131 nRing 5
Solubility: LogS -7.066 nHRing 2
Solubility: LogP 4.971 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 5 APOL 52.0471
nHD 0 BPOL 27.7149
QED 0.693
Synth 2.603
Natural Product Likeliness 1.019
NR-PPAR-gamma 0.306
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.272
Pgp-sub 0.979
HIA 0.002
CACO-2 -4.973
MDCK 0.0000368
BBB 0.264
PPB 0.922249
VDSS 0.647
FU 0.0181665
CYP1A2-inh 0.979
CYP1A2-sub 0.894
CYP2c19-inh 0.975
CYP2c19-sub 0.626
CYP2c9-inh 0.751
CYP2c9-sub 0.923
CYP2d6-inh 0.976
CYP2d6-sub 0.93
CYP3a4-inh 0.877
CYP3a4-sub 0.437
CL 13.572
T12 0.151
hERG 0.321
Ames 0.764
ROA 0.072
SkinSen 0.858
Carcinogencity 0.919
EI 0.033
Respiratory 0.897
NR-Aromatase 0.753
Antiviral Yes
Prediction 0.806973