Chemoinformaics analysis of (+)-Dihydrocuscohygrine


Molecular Weight 226.364 nRot 4
Heavy Atom Molecular Weight 200.156 nRig 10
Exact Molecular Weight 226.205 nRing 2
Solubility: LogS -0.875 nHRing 2
Solubility: LogP 0.634 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 42.0486
nHD 1 BPOL 29.5034
QED 0.783
Synth 3.46
Natural Product Likeliness 0.357
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.305
HIA 0.438
CACO-2 -4.856
MDCK 0.00000652
BBB 0.673
PPB 0.248422
VDSS 1.084
FU 0.804711
CYP1A2-inh 0.005
CYP1A2-sub 0.1
CYP2c19-inh 0.009
CYP2c19-sub 0.974
CYP2c9-inh 0
CYP2c9-sub 0.037
CYP2d6-inh 0.088
CYP2d6-sub 0.909
CYP3a4-inh 0
CYP3a4-sub 0.518
CL 11.55
T12 0.503
hERG 0.132
Ames 0.008
ROA 0.092
SkinSen 0.916
Carcinogencity 0.233
EI 0.091
Respiratory 0.938
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.8137