2,2,4-Trimethyl-1,3-pentanediol

Introduction

CAS No. :	144-19-4	MDL No. :	MFCD00004681
Formula :	C8H18O2	Boiling Point :	-
Linear Structure Formula :	HOCH2C(CH3)2CH(OH)CH(CH3)2	InChI Key :	JCTXKRPTIMZBJT-UHFFFAOYSA-N
M.W :	146.23	Pubchem ID :	8946
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.63
TPSA :	40.46 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	6.84 mg/ml ; 0.0468 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	3.0 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	22.8 mg/ml ; 0.156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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