Chemoinformaics analysis of (-)-(7R,9R,11R-7-N-METHYL-11(PROP-2-ENYL)CYTISINE


Molecular Weight 190.246 nRot 0
Heavy Atom Molecular Weight 176.134 nRig 16
Exact Molecular Weight 190.111 nRing 3
Solubility: LogS 0.63 nHRing 3
Solubility: LogP 0.508 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 3 APOL 30.7071
nHD 1 BPOL 17.1929
QED 0.648
Synth 4.046
Natural Product Likeliness -0.211
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.815
MDCK 0.00000382
BBB 0.96
PPB 0.170383
VDSS 1.98
FU 0.796488
CYP1A2-inh 0.063
CYP1A2-sub 0.266
CYP2c19-inh 0.04
CYP2c19-sub 0.743
CYP2c9-inh 0.006
CYP2c9-sub 0.098
CYP2d6-inh 0.677
CYP2d6-sub 0.716
CYP3a4-inh 0.06
CYP3a4-sub 0.331
CL 7.092
T12 0.319
hERG 0.137
Ames 0.752
ROA 0.825
SkinSen 0.223
Carcinogencity 0.595
EI 0.04
Respiratory 0.81
NR-Aromatase 0.002
Antiviral No
Prediction 0.715532