Chemoinformaics analysis of (E)-Opposita-4(15),7(11)-dien-12-ol


Molecular Weight 220.356 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -2.963 nHRing 0
Solubility: LogP 3.443 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 0.704
Synth 4.377
Natural Product Likeliness 2.907
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0
HIA 0.004
CACO-2 -4.437
MDCK 0.0000138
BBB 0.92
PPB 0.797492
VDSS 1.586
FU 0.158714
CYP1A2-inh 0.275
CYP1A2-sub 0.622
CYP2c19-inh 0.132
CYP2c19-sub 0.821
CYP2c9-inh 0.118
CYP2c9-sub 0.12
CYP2d6-inh 0.037
CYP2d6-sub 0.651
CYP3a4-inh 0.487
CYP3a4-sub 0.309
CL 8.438
T12 0.156
hERG 0.009
Ames 0.051
ROA 0.228
SkinSen 0.116
Carcinogencity 0.354
EI 0.689
Respiratory 0.5
NR-Aromatase 0.05
Antiviral Yes
Prediction 0.890931