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

Introduction

CAS No. :	1314395-95-3	MDL No. :	MFCD26516128
Formula :	C3H8ClF2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJFXCDDQQBKYTO-UHFFFAOYSA-N
M.W :	147.55	Pubchem ID :	86672400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	27.51
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 :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	31.8 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	37.5 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	73.8 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:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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