(1-Benzhydrylazetidin-3-yl)methanamine dihydrochloride

Introduction

CAS No. :	221095-77-8	MDL No. :	MFCD15529714
Formula :	C17H22Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAMSAJVLGUBXDK-UHFFFAOYSA-N
M.W :	325.28	Pubchem ID :	91663836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.46
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.00762 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.011 mg/ml ; 0.0000337 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00366 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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