(1S,2S)-Cyclohexane-1,2-diamine (2S,3S)-2,3-dihydroxysuccinate

Introduction

CAS No. :	67333-70-4	MDL No. :	MFCD00191980
Formula :	C10H20N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDOTUTAQOJUZOF-SCDVTJNCSA-N
M.W :	264.28	Pubchem ID :	16212699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	61.47
TPSA :	167.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-12.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	-6.76
Log Po/w (WLOGP) :	-1.91
Log Po/w (MLOGP) :	-2.07
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	-1.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.98
Solubility :	251000.0 mg/ml ; 951.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.95
Solubility :	2380000.0 mg/ml ; 9010.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	129.0 mg/ml ; 0.489 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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