Triisopropanolamine

Introduction

CAS No. :	122-20-3	MDL No. :	MFCD00004533
Formula :	C9H21NO3	Boiling Point :	-
Linear Structure Formula :	N(CH2CH(CH3)OH)3	InChI Key :	SLINHMUFWFWBMU-UHFFFAOYSA-N
M.W :	191.27	Pubchem ID :	24730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.76
TPSA :	63.93 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 :	No
Log Kp (skin permeation) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.32
Solubility :	91.3 mg/ml ; 0.477 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	78.8 mg/ml ; 0.412 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.02
Solubility :	184.0 mg/ml ; 0.964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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