(4-(3-(Dimethylamino)propoxy)phenyl)methanol

Introduction

CAS No. :	426831-08-5	MDL No. :	MFCD06202771
Formula :	C12H19NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZLCIFBOMXUAJPZ-UHFFFAOYSA-N
M.W :	209.29	Pubchem ID :	9920748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.19
TPSA :	32.7 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.52 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	4.27 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.105 mg/ml ; 0.000502 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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