Chemoinformaics analysis of Isoancistrocladine


Molecular Weight 407.51 nRot 4
Heavy Atom Molecular Weight 378.278 nRig 22
Exact Molecular Weight 407.21 nRing 4
Solubility: LogS -6.368 nHRing 1
Solubility: LogP 5.053 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 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 5 APOL 65.395
nHD 2 BPOL 34.871
QED 0.627
Synth 3.563
Natural Product Likeliness 1.664
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.839
Pgp-sub 0.877
HIA 0.011
CACO-2 -5.272
MDCK 0.0000208
BBB 0.106
PPB 0.875512
VDSS 1.094
FU 0.0624078
CYP1A2-inh 0.364
CYP1A2-sub 0.976
CYP2c19-inh 0.571
CYP2c19-sub 0.847
CYP2c9-inh 0.097
CYP2c9-sub 0.851
CYP2d6-inh 0.537
CYP2d6-sub 0.931
CYP3a4-inh 0.192
CYP3a4-sub 0.916
CL 3.531
T12 0.105
hERG 0.834
Ames 0.508
ROA 0.846
SkinSen 0.078
Carcinogencity 0.032
EI 0.008
Respiratory 0.891
NR-Aromatase 0.879
Antiviral Yes
Prediction 0.680884