Chemoinformaics analysis of Holarrhimine/Kurchicine


Molecular Weight 332.532 nRot 2
Heavy Atom Molecular Weight 296.244 nRig 20
Exact Molecular Weight 332.283 nRing 4
Solubility: LogS -2.724 nHRing 0
Solubility: LogP 2.725 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 62.0765
nHD 3 BPOL 34.9755
QED 0.68
Synth 4.679
Natural Product Likeliness 2.941
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.002
HIA 0.041
CACO-2 -5.423
MDCK 0.00000756
BBB 0.503
PPB 0.700215
VDSS 0.642
FU 0.194799
CYP1A2-inh 0.062
CYP1A2-sub 0.079
CYP2c19-inh 0.019
CYP2c19-sub 0.646
CYP2c9-inh 0.044
CYP2c9-sub 0.018
CYP2d6-inh 0.852
CYP2d6-sub 0.896
CYP3a4-inh 0.52
CYP3a4-sub 0.275
CL 14.614
T12 0.067
hERG 0.27
Ames 0.011
ROA 0.202
SkinSen 0.032
Carcinogencity 0.301
EI 0.006
Respiratory 0.968
NR-Aromatase 0.238
Antiviral No
Prediction 0.591243