Chemoinformaics analysis of 3,6,9-trimethyl-7-nitro-2,3- dihydronaphtho[1,8-bc]pyran


Molecular Weight 257.289 nRot 1
Heavy Atom Molecular Weight 242.169 nRig 16
Exact Molecular Weight 257.105 nRing 3
Solubility: LogS -6.208 nHRing 1
Solubility: LogP 4.873 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 38.5579
nHD 0 BPOL 17.9501
QED 0.575
Synth 3.29
Natural Product Likeliness 0.408
NR-PPAR-gamma 0.77
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.652
MDCK 0.0000371
BBB 0.779
PPB 0.990976
VDSS 1.517
FU 0.00991889
CYP1A2-inh 0.971
CYP1A2-sub 0.932
CYP2c19-inh 0.944
CYP2c19-sub 0.554
CYP2c9-inh 0.869
CYP2c9-sub 0.896
CYP2d6-inh 0.654
CYP2d6-sub 0.886
CYP3a4-inh 0.469
CYP3a4-sub 0.338
CL 3.9
T12 0.108
hERG 0.055
Ames 0.897
ROA 0.164
SkinSen 0.947
Carcinogencity 0.917
EI 0.942
Respiratory 0.937
NR-Aromatase 0.373
Antiviral Yes
Prediction 0.700202