Chemoinformaics analysis of 4,21-Dehydrocorynantheine aldehyde


Molecular Weight 351.426 nRot 3
Heavy Atom Molecular Weight 328.242 nRig 23
Exact Molecular Weight 351.17 nRing 4
Solubility: LogS -3.834 nHRing 3
Solubility: LogP 2.761 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 3 APOL 55.0122
nHD 2 BPOL 27.9578
QED 0.303
Synth 4.765
Natural Product Likeliness 1.21
NR-PPAR-gamma 0.113
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.346
HIA 0.087
CACO-2 -4.777
MDCK 0.0000235
BBB 0.221
PPB 0.647534
VDSS 1.727
FU 0.239423
CYP1A2-inh 0.162
CYP1A2-sub 0.813
CYP2c19-inh 0.061
CYP2c19-sub 0.4
CYP2c9-inh 0.024
CYP2c9-sub 0.137
CYP2d6-inh 0.021
CYP2d6-sub 0.495
CYP3a4-inh 0.928
CYP3a4-sub 0.505
CL 2.619
T12 0.356
hERG 0.064
Ames 0.018
ROA 0.466
SkinSen 0.75
Carcinogencity 0.126
EI 0.017
Respiratory 0.943
NR-Aromatase 0.119
Antiviral Yes
Prediction 0.584074