H-D-Asn(Trt)-OH

Introduction

CAS No. :	200192-49-0	MDL No. :	MFCD00236802
Formula :	C23H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIRPOVMESMPVKL-HXUWFJFHSA-N
M.W :	374.43	Pubchem ID :	51341703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.97
TPSA :	92.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	1.1 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	2.43 mg/ml ; 0.0065 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.89
Solubility :	0.0000481 mg/ml ; 0.000000129 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.07

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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