3-Methylcyclobutanamine hydrochloride

Introduction

CAS No. :	89381-07-7	MDL No. :	MFCD12923217
Formula :	C5H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXDHLHFUJZFKHO-UHFFFAOYSA-N
M.W :	121.61	Pubchem ID :	53308463
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.71
TPSA :	26.02 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	3.89 mg/ml ; 0.032 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	3.19 mg/ml ; 0.0262 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	43.3 mg/ml ; 0.356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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