Chemoinformaics analysis of ISORESERPILINE-PSEUDOINDOXYL


Molecular Weight 428.485 nRot 3
Heavy Atom Molecular Weight 400.261 nRig 27
Exact Molecular Weight 428.195 nRing 5
Solubility: LogS -3.717 nHRing 4
Solubility: LogP 2.588 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 23 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 8 APOL 64.0922
nHD 1 BPOL 39.0498
QED 0.734
Synth 4.974
Natural Product Likeliness 1.634
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.471
Pgp-sub 0.001
HIA 0.019
CACO-2 -4.77
MDCK 0.0000261
BBB 0.99
PPB 0.767285
VDSS 1.516
FU 0.222256
CYP1A2-inh 0.089
CYP1A2-sub 0.714
CYP2c19-inh 0.218
CYP2c19-sub 0.914
CYP2c9-inh 0.445
CYP2c9-sub 0.289
CYP2d6-inh 0.88
CYP2d6-sub 0.865
CYP3a4-inh 0.903
CYP3a4-sub 0.926
CL 7.526
T12 0.467
hERG 0.501
Ames 0.073
ROA 0.422
SkinSen 0.064
Carcinogencity 0.943
EI 0.008
Respiratory 0.893
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.839208