5-(Isopropylamino)pentan-1-ol

Introduction

CAS No. :	40447-21-0	MDL No. :	MFCD14708174
Formula :	C8H19NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEXRIBOEINFZJS-UHFFFAOYSA-N
M.W :	145.24	Pubchem ID :	414092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.53
TPSA :	32.26 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	15.9 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.25 mg/ml ; 0.0568 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	0.957 mg/ml ; 0.00659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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