3,3-Dimethylbutanal

Introduction

CAS No. :	2987-16-8	MDL No. :	MFCD00042807
Formula :	C6H12O	Boiling Point :	-
Linear Structure Formula :	HC(O)CH2C(CH3)3	InChI Key :	LTNUSYNQZJZUSY-UHFFFAOYSA-N
M.W :	100.16	Pubchem ID :	76335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.9
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	6.25 mg/ml ; 0.0624 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	4.45 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	4.32 mg/ml ; 0.0432 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-P261-P305+P351+P338	UN#:	1989
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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