209783-80-2 Pyridin-3-ylmethyl 4-((2-aminophenyl)carbamoyl)benzylcarbamate

Introduction

CAS No. :	209783-80-2	MDL No. :
Formula :	C21H20N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INVTYAOGFAGBOE-UHFFFAOYSA-N
M.W :	376.41	Pubchem ID :	4261
Synonyms :	MS-275;SNDX-275;MS 2275	Chemical Name :	Pyridin-3-ylmethyl 4-((2-aminophenyl)carbamoyl)benzylcarbamate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.4
TPSA :	106.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.177 mg/ml ; 0.00047 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0496 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.19
Solubility :	0.0000242 mg/ml ; 0.0000000643 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

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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