2-(Dimethylamino)-2-phenylbutan-1-ol

Introduction

CAS No. :	39068-94-5	MDL No. :	MFCD00869525
Formula :	C12H19NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDCWNZJOVSBOLK-UHFFFAOYSA-N
M.W :	193.29	Pubchem ID :	3016037
Synonyms :		Chemical Name :	2-(Dimethylamino)-2-phenylbutan-1-ol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.38
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.12 mg/ml ; 0.00578 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	2.26 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.127 mg/ml ; 0.000658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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