Chemoinformaics analysis of eremophila-1(10),7(11)-dien-2-alpha-ol


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.088 nHRing 0
Solubility: LogP 3.397 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 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 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.615
Synth 4.394
Natural Product Likeliness 2.797
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.117
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.619
MDCK 0.0000161
BBB 0.896
PPB 0.867554
VDSS 1.749
FU 0.0685219
CYP1A2-inh 0.113
CYP1A2-sub 0.685
CYP2c19-inh 0.074
CYP2c19-sub 0.859
CYP2c9-inh 0.114
CYP2c9-sub 0.733
CYP2d6-inh 0.009
CYP2d6-sub 0.593
CYP3a4-inh 0.04
CYP3a4-sub 0.303
CL 12.015
T12 0.083
hERG 0.013
Ames 0.012
ROA 0.034
SkinSen 0.079
Carcinogencity 0.367
EI 0.154
Respiratory 0.127
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.909931