3-Amino-2,2-difluoropropan-1-ol

Introduction

CAS No. :	155310-11-5	MDL No. :	MFCD19207959
Formula :	C3H7F2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IUZGHWSIJQTEAD-UHFFFAOYSA-N
M.W :	111.09	Pubchem ID :	55290751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	20.54
TPSA :	46.25 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.06
Solubility :	128.0 mg/ml ; 1.16 mol/l
Class :	Highly soluble
Log S (Ali) :	0.24
Solubility :	191.0 mg/ml ; 1.72 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	55.5 mg/ml ; 0.5 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2735
Hazard Statements:	H314-H227	Packing Group:	Ⅱ
GHS Pictogram:

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