Bicyclo[1.1.1]pentan-1-amine hydrochloride

Introduction

CAS No. :	22287-35-0	MDL No. :	MFCD19204065
Formula :	C5H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQKLVOWNBKJRJE-UHFFFAOYSA-N
M.W :	119.59	Pubchem ID :	54589873
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 :	31.63
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	9.14 mg/ml ; 0.0764 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	12.5 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	33.9 mg/ml ; 0.284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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