5-Hydroxypentanal

Introduction

CAS No. :	4221-03-8	MDL No. :	MFCD00044411
Formula :	C5H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNRGMQRNYAIBTN-UHFFFAOYSA-N
M.W :	102.13	Pubchem ID :	20205
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.51
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	98.9 mg/ml ; 0.968 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	99.2 mg/ml ; 0.971 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	16.3 mg/ml ; 0.16 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P280-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H225-H315-H318-H412	Packing Group:	Ⅱ
GHS Pictogram:

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