Chemoinformaics analysis of alpha-Neocallitropsene


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 39
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -5.141 nHRing 0
Solubility: LogP 4.04 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 24.945
QED 0.204
Synth 7.849
Natural Product Likeliness 2.432
NR-PPAR-gamma 0.778
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.126
HIA 0.184
CACO-2 -5.266
MDCK 0.0000198
BBB 0.86
PPB 0.827567
VDSS 1.974
FU 0.0766201
CYP1A2-inh 0.002
CYP1A2-sub 0.994
CYP2c19-inh 0.802
CYP2c19-sub 0.546
CYP2c9-inh 0.952
CYP2c9-sub 0.004
CYP2d6-inh 0.004
CYP2d6-sub 0.023
CYP3a4-inh 0.948
CYP3a4-sub 0.949
CL 5.739
T12 0.024
hERG 0.176
Ames 0.765
ROA 0.999
SkinSen 0.029
Carcinogencity 0.969
EI 0.018
Respiratory 0.974
NR-Aromatase 0.569
Antiviral Yes
Prediction 0.851209