183905-31-9 (S)-1-Acetamido-3-chloropropan-2-yl acetate

Introduction

CAS No. :	183905-31-9	MDL No. :	MFCD09842277
Formula :	C7H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOJJPJCUSDMTAT-SSDOTTSWSA-N
M.W :	193.63	Pubchem ID :	7357675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.85
TPSA :	55.4 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	38.5 mg/ml ; 0.199 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	30.1 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.92 mg/ml ; 0.0151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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