(R)-Diisopropyl 2-hydroxysuccinate

Introduction

CAS No. :	83540-97-0	MDL No. :	MFCD00274204
Formula :	C10H18O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYVHRFVONMVDGK-MRVPVSSYSA-N
M.W :	218.25	Pubchem ID :	10921962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.92
TPSA :	72.83 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	10.7 mg/ml ; 0.0489 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	2.01 mg/ml ; 0.00922 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	35.4 mg/ml ; 0.162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

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

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