Chemoinformaics analysis of BICOLORINE (DELPHINIUM)


Molecular Weight 393.524 nRot 2
Heavy Atom Molecular Weight 358.244 nRig 24
Exact Molecular Weight 393.252 nRing 6
Solubility: LogS -2.322 nHRing 1
Solubility: LogP 0.209 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 65.1878
nHD 4 BPOL 38.5582
QED 0.536
Synth 7.095
Natural Product Likeliness 3.536
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.085
HIA 0.957
CACO-2 -4.965
MDCK 0.000110066
BBB 0.272
PPB 0.168903
VDSS 2.255
FU 0.625396
CYP1A2-inh 0.003
CYP1A2-sub 0.144
CYP2c19-inh 0.003
CYP2c19-sub 0.852
CYP2c9-inh 0.001
CYP2c9-sub 0.077
CYP2d6-inh 0.004
CYP2d6-sub 0.341
CYP3a4-inh 0.006
CYP3a4-sub 0.16
CL 7.801
T12 0.048
hERG 0.053
Ames 0.06
ROA 0.363
SkinSen 0.049
Carcinogencity 0.021
EI 0.004
Respiratory 0.973
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.698406