Benzene-1,3,5-triyltrimethanol

Introduction

CAS No. :	4464-18-0	MDL No. :	MFCD01108484
Formula :	C9H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SQAMZFDWYRVIMG-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	2748048
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	44.83
TPSA :	60.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	-0.74
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	43.4 mg/ml ; 0.258 mol/l
Class :	Very soluble
Log S (Ali) :	-0.06
Solubility :	147.0 mg/ml ; 0.875 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.22 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine