630-19-3|Pivalaldehyde

Introduction

CAS No. :	630-19-3	MDL No. :	MFCD00006962
Formula :	C5H10O	Boiling Point :	-
Linear Structure Formula :	(C4H9)COH	InChI Key :	FJJYHTVHBVXEEQ-UHFFFAOYSA-N
M.W :	86.13	Pubchem ID :	12417
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.09
TPSA :	17.07 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	8.23 mg/ml ; 0.0955 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	7.13 mg/ml ; 0.0827 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	10.0 mg/ml ; 0.117 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
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1989
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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