Chemoinformaics analysis of Aromadendra-1(10),4(15)-diene


Molecular Weight 202.341 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 202.172 nRing 3
Solubility: LogS -4.884 nHRing 0
Solubility: LogP 5.489 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 39.7194
nHD 0 BPOL 22.0706
QED 0.513
Synth 4.274
Natural Product Likeliness 3.063
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.372
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.555
MDCK 0.0000208
BBB 0.811
PPB 0.893663
VDSS 3.68
FU 0.0556295
CYP1A2-inh 0.66
CYP1A2-sub 0.324
CYP2c19-inh 0.476
CYP2c19-sub 0.756
CYP2c9-inh 0.489
CYP2c9-sub 0.402
CYP2d6-inh 0.031
CYP2d6-sub 0.43
CYP3a4-inh 0.124
CYP3a4-sub 0.29
CL 13.688
T12 0.028
hERG 0.028
Ames 0.004
ROA 0.639
SkinSen 0.245
Carcinogencity 0.446
EI 0.373
Respiratory 0.977
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.862764