Chemoinformaics analysis of Dehydrocorydalmine


Molecular Weight 338.383 nRot 3
Heavy Atom Molecular Weight 318.223 nRig 21
Exact Molecular Weight 338.139 nRing 4
Solubility: LogS -5.617 nHRing 2
Solubility: LogP 3.64 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 4 APOL 51.0439
nHD 1 BPOL 26.9821
QED 0.746
Synth 2.745
Natural Product Likeliness 1.508
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.999
HIA 0.016
CACO-2 -5.157
MDCK 0.0000181
BBB 0.767
PPB 0.857462
VDSS 1.072
FU 0.0669788
CYP1A2-inh 0.494
CYP1A2-sub 0.956
CYP2c19-inh 0.022
CYP2c19-sub 0.851
CYP2c9-inh 0.007
CYP2c9-sub 0.735
CYP2d6-inh 0.412
CYP2d6-sub 0.916
CYP3a4-inh 0.027
CYP3a4-sub 0.375
CL 10.553
T12 0.508
hERG 0.199
Ames 0.29
ROA 0.155
SkinSen 0.922
Carcinogencity 0.114
EI 0.053
Respiratory 0.872
NR-Aromatase 0.851
Antiviral Yes
Prediction 0.823562