2-Chloro-N-(thiophen-2-ylmethyl)quinazolin-4-amine

Introduction

CAS No. :	1026287-65-9	MDL No. :	MFCD17348617
Formula :	C13H10ClN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVAMKMNWQVMRDG-UHFFFAOYSA-N
M.W :	275.76	Pubchem ID :	10423550
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.22
TPSA :	66.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.00858 mg/ml ; 0.0000311 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00209 mg/ml ; 0.00000758 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.00018 mg/ml ; 0.000000652 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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