2-(R)-Dibenzylaminopropan-1-ol

Introduction

CAS No. :	60479-64-3	MDL No. :	MFCD07809538
Formula :	C17H21NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEEFFKXJADVWJO-OAHLLOKOSA-N
M.W :	255.35	Pubchem ID :	13949605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.18
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.105 mg/ml ; 0.000413 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.178 mg/ml ; 0.000696 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00119 mg/ml ; 0.00000468 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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