trans-3-Aminocyclobutanol hydrochloride

Introduction

CAS No. :	1205037-95-1	MDL No. :	MFCD17214232
Formula :	C4H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUMSHCRPQCZRGX-UHFFFAOYSA-N
M.W :	123.58	Pubchem ID :	53308466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.06
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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	29.7 mg/ml ; 0.241 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	35.4 mg/ml ; 0.286 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.51
Solubility :	400.0 mg/ml ; 3.24 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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