1255946-09-8 (S)-2-Amino-3,3,3-trifluoropropan-1-ol hydrochloride

Introduction

CAS No. :	1255946-09-8	MDL No. :	MFCD19213099
Formula :	C3H7ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIRRLLQTXSVEDV-DKWTVANSSA-N
M.W :	165.54	Pubchem ID :	72214703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.56
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	13.2 mg/ml ; 0.0795 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	12.4 mg/ml ; 0.0751 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	93.7 mg/ml ; 0.566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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