Chemoinformaics analysis of 10-epi-Acora-3,11-dien-15-al


Molecular Weight 218.34 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -3.918 nHRing 0
Solubility: LogP 3.643 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 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 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.507
Synth 4.754
Natural Product Likeliness 3.298
NR-PPAR-gamma 0.361
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.005
CACO-2 -4.475
MDCK 0.0000181
BBB 0.797
PPB 0.597471
VDSS 3.363
FU 0.221292
CYP1A2-inh 0.187
CYP1A2-sub 0.195
CYP2c19-inh 0.091
CYP2c19-sub 0.632
CYP2c9-inh 0.03
CYP2c9-sub 0.206
CYP2d6-inh 0.103
CYP2d6-sub 0.481
CYP3a4-inh 0.652
CYP3a4-sub 0.249
CL 14.768
T12 0.175
hERG 0.019
Ames 0.01
ROA 0.018
SkinSen 0.935
Carcinogencity 0.764
EI 0.872
Respiratory 0.92
NR-Aromatase 0.189
Antiviral Yes
Prediction 0.874431