Chemoinformaics analysis of Dihydrocupreidine


Molecular Weight 81.118 nRot 0
Heavy Atom Molecular Weight 74.062 nRig 6
Exact Molecular Weight 81.0578 nRing 1
Solubility: LogS -0.534 nHRing 1
Solubility: LogP 0.889 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 14.1176
nHD 1 BPOL 7.59245
QED 0.417
Synth 3.888
Natural Product Likeliness 1.109
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.205
HIA 0.006
CACO-2 -4.564
MDCK 0.0000306
BBB 0.899
PPB 0.126239
VDSS 1.752
FU 0.871943
CYP1A2-inh 0.502
CYP1A2-sub 0.426
CYP2c19-inh 0.07
CYP2c19-sub 0.856
CYP2c9-inh 0.011
CYP2c9-sub 0.638
CYP2d6-inh 0.131
CYP2d6-sub 0.896
CYP3a4-inh 0.027
CYP3a4-sub 0.318
CL 7.206
T12 0.778
hERG 0.008
Ames 0.033
ROA 0.738
SkinSen 0.951
Carcinogencity 0.933
EI 0.993
Respiratory 0.958
NR-Aromatase 0.014
Antiviral No
Prediction 0.962861