Trimethylol propane

Introduction

CAS No. :	77-99-6	MDL No. :	MFCD00004694
Formula :	C6H14O3	Boiling Point :	-
Linear Structure Formula :	C3H5(CH2OH)3	InChI Key :	ZJCCRDAZUWHFQH-UHFFFAOYSA-N
M.W :	134.17	Pubchem ID :	6510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	34.18
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 :	No
Log Kp (skin permeation) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-0.82
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.11
Solubility :	172.0 mg/ml ; 1.28 mol/l
Class :	Highly soluble
Log S (Ali) :	0.03
Solubility :	142.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	89.3 mg/ml ; 0.665 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

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

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